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 ovine COX1 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
- Assay organism: Ovis aries
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Ovis aries

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc(OCc3cn(-c4ccccc4)nn3)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL4439919
- Molecule type: Unknown
- Molecular weight: 378.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 86.11
- LogP: 3.17
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: C#CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4447565
- Molecule type: Unknown
- Molecular weight: 275.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.33
- LogP: 2.19
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Forkhead box protein O1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCOc1c(Br)cc(/C=C/C(=O)NCCCOc2c(Br)cc(CCN(C)C)cc2Br)cc1Br
- Properties:
- ChEMBL ID: CHEMBL481437
- Preferred name: PSAMMAPLYSENE A
- Molecule type: Small molecule
- Molecular weight: 769.21
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 6.77
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1cc(Cl)cc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL5422565
- Molecular weight: 367.8
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.69
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against GFP-expressing HSV-1 assessed as reduction in viral growth by fluorescence assay
- Assay organism: Human alphaherpesvirus 1
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5089511
- Molecule type: Unknown
- Molecular weight: 578.56
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 193.17
- LogP: 2.19
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 526; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5072279
- Molecule type: Unknown
- Molecular weight: 578.56
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 193.17
- LogP: 2.19
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of clonogenicity in human HT-29 cells assessed as reduction in number of colony formation incubated for 72 hrs followed by culturing in fresh compound-free medium for 7 days by crystal violet staining based analysis
- 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: COc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NC(=O)c5cccc(C)c5[N+](=O)[O-])cc4)nc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4855678
- Molecule type: Unknown
- Molecular weight: 558.57
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 153.67
- LogP: 5.77
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: COc1c(Br)cccc1C(=O)Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4281802
- Molecule type: Small molecule
- Molecular weight: 505.85
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.22
- LogP: 7.12
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli Stx2a using african green monkey Vero cell assessed as inhibition of depurination incubated pretreated cells for 1 hr measured after 2 hrs of toxin addition
- Assay organism: Escherichia coli
- Assay cell type: Vero
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1ccccc1-c1ccc(C(=O)O)s1
- Properties:
- ChEMBL ID: CHEMBL5077000
- Molecule type: Unknown
- Molecular weight: 232.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.68
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.88

## 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)c(-c2ccc(C(=O)O)s2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5090353
- Molecule type: Unknown
- Molecular weight: 246.33
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.04
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to EGFR L858R mutant in human H3255 cells assessed as proteome reactivity at 1 uM after 15 mins to 24 hrs by gel-based florescence analysis
- Assay organism: Homo sapiens
- Assay cell type: H3255
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCCn1cc(Nc2nc(OC[C@H]3CN(C(=O)C=C)C[C@@H]3OC)c3c(Cl)c[nH]c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3786812
- Molecule type: Small molecule
- Molecular weight: 469.93
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.19
- LogP: 2.61
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## 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: C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
- Properties:
- ChEMBL ID: CHEMBL3787386
- Molecule type: Small molecule
- Molecular weight: 396.81
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 4.3
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant human HASPIN (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate in presence of [gamma-33P]ATP by radiometric assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase haspin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1
- Properties:
- ChEMBL ID: CHEMBL4851634
- Molecule type: Unknown
- Molecular weight: 371.83
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.97
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.4

## 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: CSc1nccc(-c2c(-c3ccccc3)nc3c(Cl)nccn23)n1
- Properties:
- ChEMBL ID: CHEMBL4875029
- Molecule type: Unknown
- Molecular weight: 353.84
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.97
- LogP: 4.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of baker's yeast alpha-glucosidase using varying levels of phenol-alphaD-glycopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by double reciprocal plot analysis
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)C/C(=C\c6cccc(Cl)c6)C(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1
- Properties:
- ChEMBL ID: CHEMBL4446956
- Molecule type: Unknown
- Molecular weight: 595.24
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 9.41
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1490; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@H](F)C[C@@H]2[C@@]5(C)C/C(=C\c6ccc(Cl)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]24C)[C@@H]3C1
- Properties:
- ChEMBL ID: CHEMBL4591570
- Molecule type: Unknown
- Molecular weight: 595.24
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 9.41
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(CO)=C\CC[C@@]1(C)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL563939
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.06
- LogP: 1.73
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6760; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(COc1ccc(-c3cc(=S)ss3)cc1)=C\CC[C@@]1(C)O[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5565802
- Molecular weight: 472.65
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 48.06
- LogP: 6.34
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Staphylococcus aureus
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C1=C(c2nccc3c2[nH]c2ccccc23)[C@@H]2CCN3CCCC/C=C\CC[C@]14O[C@@]15/C=C\CCCCN1[C@@H]4[C@]2(C3)C5
- Properties:
- ChEMBL ID: CHEMBL451042
- Preferred name: 12,34-OXAMANZAMINE A
- Molecule type: Small molecule
- Molecular weight: 546.76
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.39
- LogP: 7.22
- Rotatable bonds: 1
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- 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=C1CCCN2[C@@H]3[C@@]45CN6CCCC/C=C\CC[C@@]3(C=C(c3nccc7c3[nH]c3ccc(O)cc37)[C@@H]4CC6)O[C@]2(CC1)C5
- Properties:
- ChEMBL ID: CHEMBL508040
- Molecule type: Small molecule
- Molecular weight: 578.76
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.69
- LogP: 6.33
- Rotatable bonds: 1
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of avian c-Src tyrosine kinase
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Gallus gallus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
- Properties:
- ChEMBL ID: CHEMBL50470
- Molecule type: Small molecule
- Molecular weight: 434.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.05
- LogP: 4.45
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 960; units nM; pChEMBL 6.02

## Query Molecule B
- Canonical SMILES: CN1CCN(Cc2ccc(Nc3ncc4cc(-c5c(Cl)cccc5Cl)c(=O)n(C)c4n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL112706
- Molecule type: Small molecule
- Molecular weight: 509.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.29
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli MurD
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)/C=C/c1ccc2c(c1)OCO2)P(=O)(O)C[C@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL561106
- Molecule type: Small molecule
- Molecular weight: 427.35
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 159.46
- LogP: 1.73
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95000; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: O=C(O)CC[C@H](NS(=O)(=O)c1ccc2cc(O)ccc2c1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL570078
- Molecule type: Small molecule
- Molecular weight: 353.35
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 141
- LogP: 1.14
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 4.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human cathepsin L
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL205087
- Molecule type: Small molecule
- Molecular weight: 407.51
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.22
- LogP: 3.89
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.66

## 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 IC50; relation =; value 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL206006
- Molecule type: Small molecule
- Molecular weight: 423.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.45
- LogP: 3.55
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human PANC1 cells after 96 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(C(=O)Nc2nc3cc(F)ccc3nc2OC)CC1
- Properties:
- ChEMBL ID: CHEMBL1278024
- Molecule type: Small molecule
- Molecular weight: 411.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.82
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: COc1cccc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL1278025
- Molecule type: Small molecule
- Molecular weight: 411.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.82
- LogP: 3.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HTLV-1 integrase strand transfer activity at 5 uM
- Assay organism: Human T-cell leukemia virus type I
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/c2ccc3ccc(C(=O)[O-])c(O)c3n2)cc(O)c1O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1631331
- Molecule type: Small molecule
- Molecular weight: 375.31
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.94
- LogP: -1.1
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C/c2ccc3ccc(C(=O)[O-])c(O)c3n2)cc(OC)c1O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL1631332
- Molecule type: Small molecule
- Molecular weight: 389.34
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.94
- LogP: -0.8
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1