jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human 5HT1A expressed in HEK293 cells assessed as inhibition of forskolin stimulated cAMP production preincubated for 10 mins followed by forskolin addition for 5 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCc1c[nH]c2ccc(C(N)=O)cc12
- Properties:
- ChEMBL ID: CHEMBL18840
- Molecule type: Small molecule
- Molecular weight: 203.24
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 84.9
- LogP: 0.77
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.27; units nM; pChEMBL 9.57
- type EC50; relation =; value 0.27; units nM; pChEMBL 9.57

## Query Molecule B
- Canonical SMILES: O=C(NCCCCN1CCN(c2ccc(F)cc2)CC1)c1n[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5431642
- Molecular weight: 395.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.26
- LogP: 3.03
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human full-length GST-tagged DYRK1A expressed in baculovirus expression system using RRRFRPASPLRGPPK as substrate after 60 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2[nH]c(=O)c(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3C)cc2cc1CCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4286467
- Molecule type: Small molecule
- Molecular weight: 603.12
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 112.76
- LogP: 4.95
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: COc1cc2[nH]c(=O)c(C(=O)Nc3cc(C(=O)NC(CCN)c4ccsc4)ccc3Cl)cc2cn1.Cl
- Properties:
- ChEMBL ID: CHEMBL4282315
- Molecule type: Small molecule
- Molecular weight: 548.45
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.2
- LogP: 4.14
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase Chk2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc2[nH]c(-c3ccc(Oc4c([N+](=O)[O-])c(C)nn4-c4ccccc4)cc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL4063921
- Molecule type: Small molecule
- Molecular weight: 468.47
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 127.97
- LogP: 4.78
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.9; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)NC5CCCCC5)ccc4[nH]3)cc2)c1[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL4093249
- Molecule type: Small molecule
- Molecular weight: 536.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 127.97
- LogP: 6.49
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 8.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Contact toxicity against worker Bombus terrestris (bumblebee) assessed as reduction in reproduction at 150 mg a.i./l applied on the dorsal thorax for 11 weeks measured once a week for 11 weeks relative to control
- Assay organism: Bombus terrestris
- Target name: Bombus terrestris
- Target type: ORGANISM
- Target organism: Bombus terrestris

## Reference Molecule A
- Canonical SMILES: Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1
- Properties:
- ChEMBL ID: CHEMBL17888
- Preferred name: CLOFENTEZINE
- Molecule type: Small molecule
- Molecular weight: 303.15
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.56
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- 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: CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1869353
- Preferred name: ACEQUINOCYL
- Molecule type: Small molecule
- Molecular weight: 384.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 6.19
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4740144
- Molecule type: Unknown
- Molecular weight: 505.94
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 144.38
- LogP: 4.98
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 89.5; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(Cl)ncnc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4761238
- Molecule type: Unknown
- Molecular weight: 419.29
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.87
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of influenza A virus H3N2 clinical isolate neuraminidase using NA-Fluor MUNANA as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 60 mins by fluorescence assay
- Assay organism: Influenza A virus H3N2
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (A/Memphis/1/1971(H3N2))

## Reference Molecule A
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccco3)n2)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4472001
- Molecule type: Unknown
- Molecular weight: 432.48
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 139.72
- LogP: 2.28
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.92; units nM; pChEMBL 8.72

## Query Molecule B
- Canonical SMILES: CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL674
- Preferred name: OSELTAMIVIR CARBOXYLATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 284.36
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.65
- LogP: 0.81
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 9.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MRCKalpha
- Target name: Serine/threonine-protein kinase MRCK alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCNC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2
- Properties:
- ChEMBL ID: CHEMBL1079921
- Molecule type: Small molecule
- Molecular weight: 461.59
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.14
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9552; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: CCN(Cc1cccc(OC)c1)C(=O)c1nc2ccc(-c3cn[nH]c3)cc2s1
- Properties:
- ChEMBL ID: CHEMBL1081196
- Molecule type: Small molecule
- Molecular weight: 392.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.11
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of benzo(alpha)pyrene monooxygenase in 3-methylcholanthrene-treated Sprague-Dawley rat liver microsomes using [3H]benzo(alpha)pyrene as substrate after 15 mins by liquid scintillation spectrometry
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1cc2c(=O)cc(-c3ccccc3)oc2c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3230196
- Molecule type: Small molecule
- Molecular weight: 287.32
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.23
- LogP: 4.2
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31000; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: O=c1cc(-c2ccc(Cl)cc2)oc2c1ccc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL425868
- Molecule type: Small molecule
- Molecular weight: 306.75
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 5.27
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against H460 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
- Properties:
- ChEMBL ID: CHEMBL154420
- Molecule type: Small molecule
- Molecular weight: 448.51
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 73.84
- LogP: 2.98
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1
- Properties:
- ChEMBL ID: CHEMBL155379
- Preferred name: ICOSAHYDRODIBENZO[B,K][1,4,7,10,13,16]HEXAOXACYCLOOCTADECINE
- Molecule type: Small molecule
- Molecular weight: 372.5
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 55.38
- LogP: 2.72
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GKRP-GK interaction in rat primary hepatocytes assessed as translocation of GK from nucleus to cytoplasm preincubated for 20 mins followed by glucose addition measured after 40 mins by fluorescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: Hepatocyte
- Target name: Glucokinase regulatory protein
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CC2CCOCC2)cc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3127350
- Molecule type: Small molecule
- Molecular weight: 518.62
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.08
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 890; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@H](CC2CCOCC2)C1
- Properties:
- ChEMBL ID: CHEMBL3127347
- Molecule type: Small molecule
- Molecular weight: 572.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.08
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC3 cells after 48 hrs by Sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@H]1N=C2[C@H](CC[C@@H]3CCCC[C@@]23C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3809198
- Molecule type: Small molecule
- Molecular weight: 235.33
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 38.66
- LogP: 2.73
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.61

## 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 57000; units nM; pChEMBL 4.24

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCCC[C@H]1N=C2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3809194
- Molecule type: Small molecule
- Molecular weight: 364.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.99
- LogP: 3.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability assessed as assessed as Escherichia coli beta-lactamase KPC-2-mediated compound hydrolysis by measuring molar enthalpy of hydrolysis at 1 mM by isothermal titration calorimetry
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1614658
- Preferred name: CARUMONAM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 466.41
- Heavy atoms: 30
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 253.9
- LogP: -2.88
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.11

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL158
- Preferred name: AZTREONAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 435.44
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 201.58
- LogP: -1.17
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated in vitro for its inhibitory activity on human monocyte cytosol Phosphodiesterase type 4 (PDE4).
- Target name: Phosphodiesterase 4
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC1(C(=O)NO)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1
- Properties:
- ChEMBL ID: CHEMBL90695
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.38
- LogP: 2.8
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 178; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(C(=O)NO)on2)cc1OC1CCCC1
- Properties:
- ChEMBL ID: CHEMBL431607
- Molecule type: Small molecule
- Molecular weight: 318.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.82
- LogP: 2.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU145 prostate cell line
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL837
- Preferred name: 7-ETHYL-10-HYDROXYCAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 392.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.65
- LogP: 2.35
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.89