jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Type-1 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-n2cccc2-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL245444
- Molecule type: Small molecule
- Molecular weight: 455.52
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.51
- LogP: 4.18
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.35

## 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
- type Activity; comment Not Active
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1Nc2c(Cc3ccc(O)cc3)cc(NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)cc2CN(CC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
- Properties:
- ChEMBL ID: CHEMBL385706
- Molecule type: Small molecule
- Molecular weight: 1149.32
- Heavy atoms: 83
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 412.08
- LogP: 0.83
- Rotatable bonds: 28
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant BChE by Ellman's method
- Assay organism: Homo sapiens
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CCCNC1=CC(=O)C(NCCCCCCNC(=O)CCCCC2CCSS2)=CC1=O)Cc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL572453
- Molecule type: Small molecule
- Molecular weight: 630.92
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 99.77
- LogP: 5.4
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11100; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=C(CCCCC1CCSS1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL194823
- Preferred name: LIPOCRINE
- Molecule type: Small molecule
- Molecular weight: 478.13
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 54.02
- LogP: 6.4
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for binding affinity using [125I]RTI-55 as a radioligand in HEK-hSERT cells expressing human serotonin transporter
- Assay cell type: HEK-hSERT
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(OC)cc1)CN23
- Properties:
- ChEMBL ID: CHEMBL612232
- Molecule type: Small molecule
- Molecular weight: 313.4
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 2.73
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 42; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1C2CC[C@@H]3C[C@@H]1/C(=C/c1ccc(Cl)c(Cl)c1)CN23
- Properties:
- ChEMBL ID: CHEMBL304656
- Molecule type: Small molecule
- Molecular weight: 352.26
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.03
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 9.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)N1CC1C#N
- Properties:
- ChEMBL ID: CHEMBL150218
- Molecule type: Small molecule
- Molecular weight: 167.21
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.9
- LogP: 0.7
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.5

## 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 IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)N(C)/N=N\C
- Properties:
- ChEMBL ID: CHEMBL85702
- Molecule type: Small molecule
- Molecular weight: 209.19
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.49
- LogP: 2.1
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of necroptosis in mouse B16-F10 cells assessed as cell death at 5 to 20 uM measured for 4 to 24 hrs in presence of Nec-1
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5402340
- Molecular weight: 2008.75
- Heavy atoms: 143
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 21
- TPSA: 625.48
- LogP: 5.98
- Rotatable bonds: 78
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.03

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

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

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1214077
- Molecule type: Protein
- Molecular weight: 1770.33
- Heavy atoms: 126
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 21
- TPSA: 622.4
- LogP: 0.35
- Rotatable bonds: 63
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
- Assay organism: Capra hircus
- Target name: Cathepsin H
- Target type: SINGLE PROTEIN
- Target organism: Capra hircus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2132758
- Molecule type: Small molecule
- Molecular weight: 328.42
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.83
- LogP: 5.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2119; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: Brc1ccc(-c2cc(-c3ccccc3)nn2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3309805
- Molecule type: Small molecule
- Molecular weight: 375.27
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human PC3 cells preincubated for 6 hrs followed compound washout measured after 24 hrs by XTT 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: Nc1ccn([C@@H]2O[C@H](COC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)[C@@H](O)[C@@H]2O)c(=O)n1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4205826
- Molecule type: Small molecule
- Molecular weight: 643.44
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 177.44
- LogP: 1.93
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.2

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CCCc1ccc(N(CCCl)CCCl)cc1)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4214168
- Molecule type: Small molecule
- Molecular weight: 643.44
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 174.45
- LogP: 1.73
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combination with beta3gamma2 expressed in L(tk-) cells
- Assay organism: Homo sapiens
- Target name: GABA-A receptor; alpha-2/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
- Properties:
- ChEMBL ID: CHEMBL366468
- Molecule type: Small molecule
- Molecular weight: 387.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.02
- LogP: 3.25
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16.3; units nM; pChEMBL 7.79

## Query Molecule B
- Canonical SMILES: Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL373250
- Molecule type: Small molecule
- Molecular weight: 399.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.02
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 9.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EGFR d746-750/T790M/C797S triple mutant (unknown origin)
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
- Properties:
- ChEMBL ID: CHEMBL3353410
- Preferred name: OSIMERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 499.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 87.55
- LogP: 4.51
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48.6; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
- Properties:
- ChEMBL ID: CHEMBL5286055
- Molecular weight: 465.6
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.05
- LogP: 6.72
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JAK2 in TLR9-activated human plasmacytoid dendritic cells at 1 uM assessed as decrease in IL-3 stimulated mTORC1 activity
- Assay organism: Homo sapiens
- Assay cell type: Plasmacytoid dendritic cell
- Target name: Tyrosine-protein kinase JAK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
- Properties:
- ChEMBL ID: CHEMBL2105759
- Preferred name: BARICITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 120.56
- LogP: 1.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## 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: Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL1231124
- Preferred name: AZD-1480
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 348.77
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.3
- LogP: 3.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of jack bean alpha-mannosidase at 2mM using beta-D-glycopyranoside after 10 to 30 mins in presence of beta-cyclodextrin by spectrophotometry
- Assay organism: Canavalia ensiformis
- Target name: Alpha-mannosidase
- Target type: SINGLE PROTEIN
- Target organism: Canavalia ensiformis

## Reference Molecule A
- Canonical SMILES: O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCCCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4093241
- Molecule type: Small molecule
- Molecular weight: 735.6
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 114.29
- LogP: 4.35
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.09

## 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: O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCCNC(=S)N1[C@@H]2CO[C@H]1[C@H](O)[C@@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL4100971
- Molecule type: Small molecule
- Molecular weight: 665.47
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 114.29
- LogP: 2.4
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiparasitic activity against chloroquine-resistant Plasmodium falciparum Dd2
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2cc(CCCNc3ccnc4cc(Cl)ccc34)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL4463515
- Molecule type: Unknown
- Molecular weight: 442.93
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.79
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- 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: NS(=O)(=O)c1cccc(-n2cc(CNc3ccnc4cc(Cl)ccc34)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4552108
- Molecule type: Unknown
- Molecular weight: 414.88
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.79
- LogP: 2.73
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli M15 recombinant IspC using 1-deoxy-D-xylulose 5-phosphate as substrate by photometric analysis
- Assay organism: Escherichia coli
- Target name: 1-deoxy-D-xylulose 5-phosphate reductoisomerase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(CCC(=O)NO)P(=O)(O)O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3342261
- Molecule type: Small molecule
- Molecular weight: 319.25
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 125.32
- LogP: 1.21
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COc1ccc(C(CCC(=O)N(C)O)P(=O)(O)O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3342260
- Molecule type: Small molecule
- Molecular weight: 333.28
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 116.53
- LogP: 1.55
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza B virus infected in MDCK cells assessed as protection against virus-induced cytopathicity
- Assay organism: Influenza B virus
- Assay cell type: MDCK
- Target name: Influenza B virus
- Target type: ORGANISM
- Target organism: Influenza B virus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human U251MG cells at 5 uM for 24 hrs by BrdU incorporation assay
- Assay organism: Homo sapiens
- Assay cell type: U-251
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3628032
- Molecule type: Small molecule
- Molecular weight: 378.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.29
- LogP: 1.89
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.57

## 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/C=C(\C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
- Properties:
- ChEMBL ID: CHEMBL2062865
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 2.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1