jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at human Prostanoid EP3 receptor.
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(CCSCc2ccc(-c3ccccc3CCc3nnn[nH]3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2112332
- Molecule type: Small molecule
- Molecular weight: 400.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 5.13
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: O=S(=O)(CCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL313266
- Molecule type: Small molecule
- Molecular weight: 557.78
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.31
- LogP: 5.74
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RSK3 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2ccccc2-c2c(NCCc3ccccc3)c(=O)[nH]c3cccc1c23
- Properties:
- ChEMBL ID: CHEMBL4303592
- Molecule type: Small molecule
- Molecular weight: 366.42
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.96
- LogP: 4.39
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL31574
- Preferred name: FISETIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.24
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.13
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A498 cells assessed as cell growth inhibition measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c2ccncc2c(C(=O)NCCN(C)C)c2c3cc(CO)ccc3n(C)c12
- Properties:
- ChEMBL ID: CHEMBL5204456
- Molecular weight: 390.49
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.39
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL123
- Preferred name: ELLIPTECINE
- Molecule type: Small molecule
- Molecular weight: 246.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.49
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PRKAB2 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: 5'-AMP-activated protein kinase subunit beta-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 31.68; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Legionella pneumophila assessed as percent susceptible isolates by CLSI M7-A7 method
- Assay organism: Legionella pneumophila
- Target name: Legionella pneumophila
- Target type: ORGANISM
- Target organism: Legionella pneumophila

## Reference Molecule A
- Canonical SMILES: N[C@@H]1CCCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL1201760
- Preferred name: BESIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.85
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.56
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.84

## 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: COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
- Properties:
- ChEMBL ID: CHEMBL31
- Preferred name: GATIFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 375.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 1.98
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antitumor effects against human J82 cell lines.
- Assay organism: Homo sapiens
- Assay cell type: J82
- Target name: J82
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2nccc(O)c2-c2nccc3ccnc1c23
- Properties:
- ChEMBL ID: CHEMBL118201
- Molecule type: Small molecule
- Molecular weight: 249.23
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.97
- LogP: 1.94
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## 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 6000; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: COc1ccnc2c1C(=O)c1ncc(OC)c3ccnc-2c13
- Properties:
- ChEMBL ID: CHEMBL118709
- Molecule type: Small molecule
- Molecular weight: 293.28
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.2
- LogP: 2.25
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV assessed as inhibition of viral replicon replication in human Huh5-2 cells
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-5-2
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL539724
- Molecule type: Small molecule
- Molecular weight: 614.6
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 193.17
- LogP: 3.09
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4180; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL553570
- Molecule type: Small molecule
- Molecular weight: 664.61
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 213.14
- LogP: 2.79
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Escherichia coli supercoiled plasmid pBR322 DNA at 50 uM after 24 hrs using ethidium bromide by gel electrophoresis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(Cl)CN(CCCC[C@@H](C(=O)Oc2cccc3ccccc23)N2CC(Cl)CC(C)(C)C2)C1
- Properties:
- ChEMBL ID: CHEMBL3403806
- Molecule type: Small molecule
- Molecular weight: 533.58
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 6.96
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.16

## 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: COc1ccc(OC(=O)[C@H](CCCCN2CC(Cl)CC(C)(C)C2)N2CC(Cl)CC(C)(C)C2)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3403807
- Molecule type: Small molecule
- Molecular weight: 563.61
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.01
- LogP: 6.97
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Nematicidal activity against Caenorhabditis elegans assessed as immobile nematodes after 2 days
- Assay organism: Caenorhabditis elegans
- Target name: Caenorhabditis elegans
- Target type: ORGANISM
- Target organism: Caenorhabditis elegans

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cc2ccc(OC)c(C3SC4C(=NOC4c4ccc(F)cc4)N3c3ccccc3)c2)cc1C1SC2C(=NOC2c2ccc(F)cc2)N1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1164051
- Molecule type: Small molecule
- Molecular weight: 824.98
- Heavy atoms: 59
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 68.12
- LogP: 10.98
- Rotatable bonds: 10
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.14

## 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: COc1ccc(Cc2ccc(OC)c(C3SC4C(=NOC4c4ccc(F)cc4)N3c3ccc(O)cc3)c2)cc1C1SC2C(=NOC2c2ccc(F)cc2)N1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL1164979
- Molecule type: Small molecule
- Molecular weight: 856.97
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 108.58
- LogP: 10.4
- Rotatable bonds: 10
- Ring count: 10
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs measured by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc([C@H]2[C@](C)([N+](=O)[O-])[C@H](c3ccccc3)N[C@]2(C)C(=O)OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5398993
- Molecular weight: 398.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.7
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: CCOc1ccc([C@@H]2[C@@H](C(=O)OC)N[C@@H](c3ccccc3)[C@@]2(C)[N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL5414172
- Molecular weight: 384.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.7
- LogP: 3.09
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to hairpin DNA HOXA9-binding site mutant 5'-biotin-CCATGACCTACCTCTGTAGGTCATGG (unknown origin) by surface plasmon resonance
- Assay organism: Not specified
- Target name: HOXA9 DNA binding site
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL1232046
- Molecule type: Small molecule
- Molecular weight: 360.45
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 128.42
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## 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 Kd; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: N=C(N)c1cccc(-c2ccc(-c3nc4cc(C(=N)N)ccc4[nH]3)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL1234147
- Molecule type: Small molecule
- Molecular weight: 354.42
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 128.42
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse B16-BL6 cells after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: B16-BL6
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCC(=O)c2ccc(O)cc2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1081513
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57800; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL441343
- Preferred name: PARABEN
- Molecule type: Small molecule
- Molecular weight: 138.12
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 1.09
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VEGF-induced human VEGFR2 autophosphorylation transfected in CHO cells by chemiluminescence assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NCc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL153843
- Molecule type: Small molecule
- Molecular weight: 371.36
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 4.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human MCF7 cells assessed as decrease in cell numbers at 100 uM incubated for 24 hrs by PI staining based analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL5618815
- Molecular weight: 386.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 4.12
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.86

## 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: Cc1noc(C)c1NC(=O)COc1ccc2c(c1)CCC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5619470
- Molecular weight: 315.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.46
- LogP: 2.19
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
- Assay cell type: CHO
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCSc1nc(-c2ccncc2)cs1
- Properties:
- ChEMBL ID: CHEMBL350166
- Molecule type: Small molecule
- Molecular weight: 265.41
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 29.02
- LogP: 2.86
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: CN(C)CCSC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL158973
- Molecule type: Small molecule
- Molecular weight: 161.31
- Heavy atoms: 10
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 2.08
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 8.89