jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant COX2 expressed in baculovirus infected SF21 cell at 100 uM
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1ccc(OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1632403
- Molecule type: Small molecule
- Molecular weight: 448.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.04
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1cccc(OCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1632402
- Molecule type: Small molecule
- Molecular weight: 448.54
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 76.04
- LogP: 4.37
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of porcupine-mediated Wnt/beta-catenin signaling in human PA1 cells assessed as downregulation of LRP6 phosphorylation after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Protein-serine O-palmitoleoyltransferase porcupine
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2F)ccn1
- Properties:
- ChEMBL ID: CHEMBL3972086
- Molecule type: Small molecule
- Molecular weight: 410.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 5.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.43

## 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(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1
- Properties:
- ChEMBL ID: CHEMBL3188386
- Preferred name: WNT-974
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 396.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.55
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: CN(C)CCNCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3248468
- Molecule type: Small molecule
- Molecular weight: 408.35
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 166.35
- LogP: -2.05
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL211312
- Preferred name: DEOXYURIDINE MONOPHOSPHATE
- Molecule type: Small molecule
- Molecular weight: 308.18
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 151.08
- LogP: -1.71
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FAM-Bim peptide binding to MCl1 (unknown origin) measured after 30 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23
- Properties:
- ChEMBL ID: CHEMBL4741554
- Molecule type: Unknown
- Molecular weight: 463.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.89
- LogP: 6.57
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

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

## Query Molecule B
- Canonical SMILES: N#CC1=C(NCCC(=O)NCc2ccc(C(=O)O)cc2)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL4793963
- Molecule type: Unknown
- Molecular weight: 612.5
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.29
- LogP: 6.18
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ki value measured for the inhibition of human placenta diamine oxidase
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NNC(=O)Cc1ccc(-n2cccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL167810
- Molecule type: Small molecule
- Molecular weight: 215.26
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 60.05
- LogP: 1.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.46

## 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 Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: NNC(=O)c1ccc(-n2cccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL353046
- Molecule type: Small molecule
- Molecular weight: 201.23
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 60.05
- LogP: 1.08
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of integrated stress response in human U2OS cells assessed as increase ATF4 level at 30 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: U2OS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C2CCCCC2)n(O)c(=O)c1
- Properties:
- ChEMBL ID: CHEMBL1413
- Preferred name: CICLOPIROX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 207.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.23
- LogP: 2.44
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2c(c1Cl)OC1(CCC3(CC1C)OCCc1c3c3cc(C)ccc3n1Cc1ccccc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5574261
- Molecular weight: 572.1
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 58.92
- LogP: 7.27
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transactivation of VP16-tagged VDR (unknown origin) expressed in HEK293 cells harboring pCMX-GAL4-RXRalpha and MH100(UAS) X 4tk-LUC reporter plasmid assessed as increase in interaction with RXRalpha by beta-galactosidase reporter gene based mammalian two-hybrid assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Vitamin D3 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4159525
- Molecule type: Small molecule
- Molecular weight: 518.78
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 6.73
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.14; units nM; pChEMBL 9.85

## Query Molecule B
- Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL846
- Preferred name: CALCITRIOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 10.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human MDA-MB-453 cells at GI50 to LC50 incubated for 18 hrs by Krishan's reagent staining-based flow cytometric method
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-453
- Target name: MDA-MB-453
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCOc1ccc(-c2cnc(-c3ccccc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4090016
- Molecule type: Small molecule
- Molecular weight: 305.38
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.26
- LogP: 5.35
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.6

## 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: CC(C)=CCC/C(C)=C/COc1ccc(-c2cnc(-c3cccnc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL4075096
- Molecule type: Small molecule
- Molecular weight: 374.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.15
- LogP: 6.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## 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 cell growth inhibition after 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: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3597227
- Molecule type: Small molecule
- Molecular weight: 882
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 230.5
- LogP: 4.53
- Rotatable bonds: 34
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45000; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCC.[Na+]
- Properties:
- ChEMBL ID: CHEMBL3597225
- Molecule type: Small molecule
- Molecular weight: 882
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 230.5
- LogP: 4.53
- Rotatable bonds: 34
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Klebsiella pneumoniae MGH78578 N-terminal His6-tagged VapB/C expressed in Escherichia coli BL21(DE3) protein-protein interaction assessed as activation of VapC-mediated RNAase activity measured after 1 hr using fluorophore-labelled RNA by spectrofluorimetric method
- Assay organism: Klebsiella pneumoniae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC1Oc2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)cc4)C3)c(C)cc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL4760490
- Molecule type: Unknown
- Molecular weight: 475.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: NC(=O)NC(=O)CCN1CCC(C(=O)c2ccc(O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4759583
- Molecule type: Unknown
- Molecular weight: 319.36
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 0.87
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum protein kinase 7
- Assay organism: Plasmodium falciparum
- Target name: Putative uncharacterized protein pk7
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(-c2cnc3ccc(N[C@H]4CCC[C@H](O)C4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL496757
- Molecule type: Small molecule
- Molecular weight: 333.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.24
- LogP: 2.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260.02; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CN(Cc1ccc(F)nc1)c1ccc2ncc(-c3ccc(N)cc3)n2n1
- Properties:
- ChEMBL ID: CHEMBL2235670
- Molecule type: Small molecule
- Molecular weight: 348.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.34
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Influenza A virus (H1N1) infected in HEL cells assessed as inhibition of virus-induced cytopathic effect
- Assay organism: Influenza A virus
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOCCNc1ncn(CCOCP(=O)(OCCOCCCCCCCCCCCCCCCCCC)OCCOCCCCCCCCCCCCCCCCCC)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL4064156
- Molecule type: Small molecule
- Molecular weight: 1139.77
- Heavy atoms: 79
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 132.26
- LogP: 20.08
- Rotatable bonds: 68
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.05

## 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: CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc(N)nc1=O)OCOC(=O)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4071676
- Molecule type: Small molecule
- Molecular weight: 478.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 12
- TPSA: 171.16
- LogP: 1.51
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction necrosis in human A549 cells at 40 uM after 48 hrs by LDH release assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc3c(=O)n(CCOCCO)c(-c4ccc(OC)cc4)cn3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1797122
- Molecule type: Small molecule
- Molecular weight: 435.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 87.22
- LogP: 2.86
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## 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=c1c2cc(-c3ccccc3)nn2cc(-c2ccccc2)n1CCOCCO
- Properties:
- ChEMBL ID: CHEMBL1797116
- Molecule type: Small molecule
- Molecular weight: 375.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.76
- LogP: 2.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human IP receptor expressed in CHO cells assessed as increase in intracellular cAMP level by HTRF method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Prostacyclin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCC[C@@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL3982726
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.22
- LogP: 2.78
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: O=C(O)CCC[C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2O1
- Properties:
- ChEMBL ID: CHEMBL3805134
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.22
- LogP: 2.78
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Acinetobacter baumannii ATCC BAA-1605 at 100 ug/ml after 24 hrs
- Assay organism: Acinetobacter baumannii
- Target name: Acinetobacter baumannii
- Target type: ORGANISM
- Target organism: Acinetobacter baumannii

## Reference Molecule A
- Canonical SMILES: C[C@@H](CC(=O)NC(=O)c1coc(Cc2ccccc2)cc1=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL574520
- Preferred name: PESTALAMIDE A
- Molecule type: Small molecule
- Molecular weight: 343.34
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.68
- LogP: 1.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.82

## 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: NC(=O)c1cn(-c2ccc(F)cc2)c(Cc2ccccc2)cc1=O
- Properties:
- ChEMBL ID: CHEMBL1910768
- Molecule type: Small molecule
- Molecular weight: 322.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 65.09
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0