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: Inhibition of Tie2 by HTRF assay
- Assay organism: Homo sapiens
- Target name: Angiopoietin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cn(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)cn1
- Properties:
- ChEMBL ID: CHEMBL212084
- Molecule type: Small molecule
- Molecular weight: 318.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.5
- LogP: 3.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17641; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccsc4)c2C3)CC1
- Properties:
- ChEMBL ID: CHEMBL213743
- Molecule type: Small molecule
- Molecular weight: 350.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.16
- LogP: 3.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Urease subunit alpha/Urease subunit beta
- Target type: PROTEIN COMPLEX
- Target organism: Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCCc2ccccc21)NO
- Properties:
- ChEMBL ID: CHEMBL4164106
- Molecule type: Small molecule
- Molecular weight: 206.25
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.57
- LogP: 0.94
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 71100; units nM; pChEMBL 4.15

## Query Molecule B
- Canonical SMILES: CCOc1ccc(NCC(O)c2n[nH]c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL5592558
- Molecular weight: 264.29
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 103.03
- LogP: 0.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human HEL cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: HEL
- Target name: HEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL259181
- Molecule type: Small molecule
- Molecular weight: 567.69
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.09
- LogP: 6.84
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3281.8; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
- Properties:
- ChEMBL ID: CHEMBL1801204
- Preferred name: AZD-8055
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 465.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 93.07
- LogP: 2.64
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for AXL kinase domain
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL572878
- Preferred name: TOZASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.6
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 102.07
- LogP: 3.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 210; units nM; pChEMBL 6.68

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL535
- Preferred name: SUNITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 398.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 77.23
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Amiloride-sensitive sodium channel subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NC(=O)c1nc(-c2cncnc2)c(N2CCCCCC2)nc1N
- Properties:
- ChEMBL ID: CHEMBL4212068
- Molecule type: Small molecule
- Molecular weight: 355.41
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 159.79
- LogP: 0.52
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.46

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(N)NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)c(N2CCCCCC2)nc1N
- Properties:
- ChEMBL ID: CHEMBL4203024
- Molecule type: Small molecule
- Molecular weight: 421.43
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 134.01
- LogP: 2.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human U937 cells assessed as accumulation at G1 phase at 5 uM after 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(F)cc2)o1)NO
- Properties:
- ChEMBL ID: CHEMBL472533
- Molecule type: Small molecule
- Molecular weight: 301.27
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 2.83
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## 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: O=C(/C=C/c1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)o1)NO
- Properties:
- ChEMBL ID: CHEMBL471494
- Molecule type: Small molecule
- Molecular weight: 352.17
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 4
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed as inhibition of cell proliferation incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cnn(CC(=O)N(Cc2cn(C)c3ccccc23)c2cc(OC)c(OC)c(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5269739
- Molecular weight: 464.52
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.98
- LogP: 3.64
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5960; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1cnn(CC(=O)N(Cc2cn(C)c3ccccc23)c2cc(OC)c(OC)c(OC)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5289491
- Molecular weight: 506.56
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 97.05
- LogP: 3.81
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant SIRT1 (unknown origin) using RLIK(Ac)AMC as substrate assessed as reduction in deacetylase activity after 2 hrs in presence of NAD+ by fluorescence assay
- Assay organism: Homo sapiens
- Target name: NAD-dependent protein deacetylase sirtuin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(Sc2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4542861
- Molecule type: Unknown
- Molecular weight: 411.55
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 64.11
- LogP: 4.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4592928
- Molecule type: Unknown
- Molecular weight: 449.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.88
- LogP: 5.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitumor activity against human HeLa cells after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CCN(c2nc3cc(O)c4c(c3s2)C(=O)c2cccc(O)c2C4=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3319052
- Molecule type: Small molecule
- Molecular weight: 394.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 90.73
- LogP: 3.72
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60400; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)cccc2C(=O)c2c1c(O)cc1nc(N3CCN(CCN4CCCC4)CC3)sc21
- Properties:
- ChEMBL ID: CHEMBL3319068
- Molecule type: Small molecule
- Molecular weight: 478.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 97.21
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Nuclear receptor subfamily 4 group A member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL387527
- Molecule type: Small molecule
- Molecular weight: 161.16
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.09
- LogP: 1.87
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4855970
- Molecule type: Unknown
- Molecular weight: 189.21
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.09
- LogP: 2.34
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant IDO1 using L-tryptophan as substrate after 30 mins by fluorimetric analysis
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1C
- Properties:
- ChEMBL ID: CHEMBL4228340
- Molecule type: Small molecule
- Molecular weight: 375.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 5.76
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: COc1cccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4229113
- Molecule type: Small molecule
- Molecular weight: 377.27
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.28
- LogP: 5.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(C)cc6)c(=O)c45)cc3F)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5570274
- Molecular weight: 549.56
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 6.53
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 119.8; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6cccc(C)c6)c(=O)c45)cc3F)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5572673
- Molecular weight: 549.56
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 6.53
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of beta-hematin formation
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3612742
- Molecule type: Small molecule
- Molecular weight: 522.41
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.93
- LogP: 5.72
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 480; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1cccnc1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3612743
- Molecule type: Small molecule
- Molecular weight: 433.32
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.13
- LogP: 5.09
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Influenza A virus H3N2
- Target type: ORGANISM
- Target organism: Influenza A virus H3N2

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL4278156
- Molecule type: Small molecule
- Molecular weight: 766.97
- Heavy atoms: 54
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 215.83
- LogP: 2.35
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.14

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@]1(CO)[C@H](O)CC[C@@]2(C)C(CCC3=CCOC3=O)=C(Cn3ccc(=O)[nH]c3=O)CC[C@H]12
- Properties:
- ChEMBL ID: CHEMBL3751868
- Molecule type: Small molecule
- Molecular weight: 444.53
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.62
- LogP: 1.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Squalene synthase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN1CCOC(O)(c2ccc(-c3ccccc3)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL158116
- Molecule type: Small molecule
- Molecular weight: 269.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.46
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33000; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: CN1CC(O)(c2ccccc2)Oc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4163846
- Molecule type: Small molecule
- Molecular weight: 241.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.36
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.3