jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse RAW264.7 cells assessed as cell viability at IC50 by colorimetric assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@@H](OC(=O)c2cccnc2)C2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)C[C@]1(C)O[C@@]3(CC[C@]21C)COC(=O)C3
- Properties:
- ChEMBL ID: CHEMBL3609798
- Molecule type: Small molecule
- Molecular weight: 560.65
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 113.91
- LogP: 4.86
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: CC1=CC[C@@H](OC(=O)c2cccnc2)C2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@]1(C)O[C@]3(CC[C@]21C)COC(=O)C3
- Properties:
- ChEMBL ID: CHEMBL3609796
- Molecule type: Small molecule
- Molecular weight: 680.75
- Heavy atoms: 50
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 140.21
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=N/NC(=O)c2cc3cc(Nc4cc(C)nc5c(OC)cccc45)ccc3[nH]2)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4779087
- Molecule type: Unknown
- Molecular weight: 539.59
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 119.09
- LogP: 5.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6320; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)cc4c3)cc(C)nc12
- Properties:
- ChEMBL ID: CHEMBL4788874
- Molecule type: Unknown
- Molecular weight: 577.73
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.63
- LogP: 7.84
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Binding Assay: Kinase enzyme binding affinities of compounds disclosed herein were determined using the KINOMEscan® technology
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)N(c1ccc3ncc(-c4cnn(C)c4)nc3c1)CCN(C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL5818133
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.54
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 300; units nM; pChEMBL 6.52; comment 826013

## Query Molecule B
- Canonical SMILES: CCn1cc(-c2cnc3ccc(N4CCN(C)Cc5c(OC)cc(OC)cc54)cc3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5786072
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 68.54
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CCRF-CEM cells assessed as growth inhibition after 72 hrs by Alamar Blue assay
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCN1CCCCC1)Nc1ccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3314053
- Molecule type: Small molecule
- Molecular weight: 506.48
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 76.71
- LogP: 5.43
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: O=C(CN1CCCC1)Nc1ccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3314046
- Molecule type: Small molecule
- Molecular weight: 478.42
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 76.71
- LogP: 4.65
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: CC50
- Label type: binary
- Binary semantics: activity
- Target name: MEF
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(C(=O)NCc4ccco4)cc3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1897572
- Molecule type: Small molecule
- Molecular weight: 467.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.72
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## 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 CC50; relation >; value 99000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: Cc1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3ccc4c(c3)C(C)(C)C(=O)N4C)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL1407873
- Molecule type: Small molecule
- Molecular weight: 481.57
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 108.72
- LogP: 3.25
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNc1nc(N)nc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL4785738
- Molecule type: Unknown
- Molecular weight: 217.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 1.82
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## 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 EC50; relation =; value 2200; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: CCCC[C@](C)(CO)Nc1nc(N)nc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL4793023
- Molecule type: Unknown
- Molecular weight: 275.36
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.95
- LogP: 1.96
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.82
## 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 growth
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2nc2n1-c1ccccc1/C2=N/N=c1/scc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5576004
- Molecular weight: 542.58
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 107.68
- LogP: 5.48
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67020; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: O=C1C2C=CC=CC2=NC2/C(=N\Nc3nc(-c4ccccc4)cs3)c3ccccc3N12
- Properties:
- ChEMBL ID: CHEMBL5570995
- Molecular weight: 423.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.95
- LogP: 4.5
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial urease using urea as substrate preincubated for 15 mins followed by substrate addition by ELISA
- Assay organism: Bacteria
- Target name: Bacterial urease
- Target type: PROTEIN COMPLEX
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4536222
- Molecule type: Unknown
- Molecular weight: 426.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 144.81
- LogP: 3.23
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68990; units nM; pChEMBL 4.16

## Query Molecule B
- Canonical SMILES: CC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL734
- Preferred name: ACETOHYDROXAMIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 75.07
- Heavy atoms: 5
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: -0.49
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to cereblon in human RV4:11 cells expressing wild type p53 assessed as cell growth inhibition measured after 4 days
- Assay organism: Homo sapiens
- Target name: Protein cereblon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2Cc3c(CCCCCNC(=O)[C@@H]4NC5(CCCCC5)[C@@]5(C(=O)Nc6cc(Cl)ccc65)[C@H]4c4cccc(Cl)c4F)cccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4449512
- Molecule type: Unknown
- Molecular weight: 774.72
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 136.71
- LogP: 6.07
- Rotatable bonds: 9
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
- Properties:
- ChEMBL ID: CHEMBL3693969
- Molecule type: Small molecule
- Molecular weight: 476.38
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.23
- LogP: 4.53
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human NCI-H1975 cells assessed as inhibition of cell growth measured after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: NCI-H1975
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL5395951
- Molecular weight: 621.81
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 94.56
- LogP: 5.43
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc5c(ccn5CCN(C)C)c4)n3)s2)CC1
- Properties:
- ChEMBL ID: CHEMBL5430547
- Molecular weight: 633.82
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 96.25
- LogP: 6.2
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ileRS in Escherichia coli BL21 (DE3) pLysS S30 extract over expressing SUMO incubated for 5 to 60 mins in presence of 14C-labeled isoleucine and acetyl-CoA by liquid scintillation counting method
- Assay organism: Escherichia coli BL21(DE3)
- Target name: Isoleucine--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1163069
- Molecule type: Small molecule
- Molecular weight: 459.49
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 217.8
- LogP: -2.22
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## 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: CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1163081
- Preferred name: LEUSA
- Molecule type: Small molecule
- Molecular weight: 459.49
- Heavy atoms: 31
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 217.8
- LogP: -2.22
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length N-terminal hexahistidine-tagged human FTO demethylation activity expressed in Escherichia coli BL21 (DE3) incubated for 30 mins using 5-mer ssRNA oligonucleotide [GG(m6A)CU] as substrate by LCMS-based assay
- Assay organism: Homo sapiens
- Target name: Alpha-ketoglutarate-dependent dioxygenase FTO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CNC(=O)c1nc(-c2cccc3ccccc23)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5218636
- Molecular weight: 322.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 99.52
- LogP: 2.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: O=C(O)/C=C/C(=O)NNC(=O)c1cnccc1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5173876
- Molecular weight: 325.32
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 108.39
- LogP: 1.07
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiatherosclerotic activity against high fat/high cholesterol fed LDLR-deficient mouse duodenum assessed as induction of ABCG8 expression at 10 mg/kg administered with diet for 8 weeks
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1nc2c(C(F)(F)F)cccc2nc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1093532
- Molecule type: Small molecule
- Molecular weight: 442.46
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.92
- LogP: 5.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.41

## 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(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL59030
- Molecule type: Small molecule
- Molecular weight: 582.06
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 8.09
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: polarity
- Assay description: In vitro inhibitory concentration measured against U-46,619 (1 uM) induced aggregation of washed platelets (WP) in rabbit; N-Negative
- Assay organism: Oryctolagus cuniculus
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: O=C(O)CCCCCNS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL292818
- Molecule type: Small molecule
- Molecular weight: 271.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 1.61
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: polarity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; units nM; comment Negative

## Query Molecule B
- Canonical SMILES: O=C(O)CCCCNS(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL56420
- Molecule type: Small molecule
- Molecular weight: 257.31
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 1.22
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.97

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(Cn1c2nc(=O)n(CCCOC(=O)C(C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL396404
- Molecule type: Small molecule
- Molecular weight: 790.87
- Heavy atoms: 57
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 201.28
- LogP: 3.97
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(Cn1c2nc(=O)n(COC(=O)C(C)c3ccc(CC(C)C)cc3)c(=O)c-2nc2cc(C)c(C)cc21)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL233676
- Molecule type: Small molecule
- Molecular weight: 762.81
- Heavy atoms: 55
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 201.28
- LogP: 3.54
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.91