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: Displacement of [3H]nisoxetine from NET
- Assay organism: Homo sapiens
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)O.O[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL204586
- Molecule type: Small molecule
- Molecular weight: 519.64
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.3
- LogP: 4.65
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 485; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)O.O[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL380406
- Molecule type: Small molecule
- Molecular weight: 555.62
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.3
- LogP: 4.93
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [Na+].[SH-]
- Properties:
- ChEMBL ID: CHEMBL1644699
- Preferred name: SODIUM HYDROSULFIDE
- Molecule type: Small molecule
- Molecular weight: 56.07
- Heavy atoms: 2
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 0
- LogP: -3.27
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP3A4
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2347328
- Molecule type: Small molecule
- Molecular weight: 514.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.32
- LogP: 5.81
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6500; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2023898
- Preferred name: DACLATASVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 738.89
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 174.64
- LogP: 6.22
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
- Assay organism: Rattus norvegicus
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1C(=O)N1C[C@H](COc2ccc(F)cn2)CC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL3655677
- Molecule type: Small molecule
- Molecular weight: 372.44
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.66
- LogP: 3.94
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 36; units nM; pChEMBL 7.44; comment 223212

## Query Molecule B
- Canonical SMILES: C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(F)ccc1-n1nccn1
- Properties:
- ChEMBL ID: CHEMBL3655672
- Molecule type: Small molecule
- Molecular weight: 413.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.14
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TGI
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse 4T1 cells allografted in Balb/c mouse assessed as tumor growth inhibition at 10 mg/kg, po administered every alternative day for 5 weeks measured twice a week during compound dosing relative to control
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(C)cc3Br)c[n+]12.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3426203
- Molecule type: Small molecule
- Molecular weight: 470.75
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.12
- LogP: 1.71
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.32

## 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 TGI; comment Not Active

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc2c3ccccc3[nH]c2c2cn(-c3ccc(F)cc3Cl)c[n+]12.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3426201
- Molecule type: Small molecule
- Molecular weight: 430.27
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.12
- LogP: 1.43
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NCI-H1693 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1693
- Target name: NCI-H1693
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
- Properties:
- ChEMBL ID: CHEMBL1091644
- Preferred name: LINSITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 421.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.33
- LogP: 4.82
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 61088.16; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL443684
- Preferred name: NAVITOCLAX
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 974.63
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.36
- LogP: 8.83
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro for antiproliferate activity against HaCaT cells
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1cc(CCC2c3cccc(O)c3C(=O)c3c(O)cccc32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL322702
- Molecule type: Small molecule
- Molecular weight: 420.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 4.43
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)cccc2Cc2cccc(O)c21
- Properties:
- ChEMBL ID: CHEMBL46469
- Preferred name: ANTHRALIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 226.23
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 2.23
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in rhesus monkey thalamus at 166.6 +/- 11.9 MBq, iv by PET analysis
- Assay organism: Macaca mulatta
- Assay tissue: Thalamus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Nc1c(Cl)cc(C(=O)OCC2CCN(CCC[18F])CC2)c2c1OCCO2
- Properties:
- ChEMBL ID: CHEMBL3126110
- Molecule type: Small molecule
- Molecular weight: 385.85
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.02
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.6

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: Nc1c(Cl)cc(C(=O)OCC2CCN(CC[18F])CC2)c2c1OCCO2
- Properties:
- ChEMBL ID: CHEMBL3126111
- Molecule type: Small molecule
- Molecular weight: 371.83
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.02
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BXPC-3 cells assessed as reduction in cell viability measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: BXPC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)C(=O)C1=C(NCCCN3CCN(CCCNc4c5ccccc5nc5cccc([N+](=O)[O-])c45)CC3)C=CC3N=CN2C13
- Properties:
- ChEMBL ID: CHEMBL4799947
- Molecule type: Unknown
- Molecular weight: 672.79
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.47
- LogP: 5.01
- Rotatable bonds: 12
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: O=C1C2=C(NCCNc3c4ccccc4nc4cccc([N+](=O)[O-])c34)C=CC3N=CN(c4ccccc41)C23
- Properties:
- ChEMBL ID: CHEMBL4791511
- Molecule type: Unknown
- Molecular weight: 502.53
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 112.76
- LogP: 4.6
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of calf thymus DNA topoisomerase 1-mediated relaxation of supercoiled pBR322 DNA at 100 uM after 30 mins by agarose gel electrophoresis
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3120855
- Molecule type: Small molecule
- Molecular weight: 468.46
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 145.91
- LogP: 1.79
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.35

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2c(O)c(-c3ccccc3)c3scnc3c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3120852
- Molecule type: Small molecule
- Molecular weight: 495.51
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 149.57
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Peroxisomal N(1)-acetyl-spermine/spermidine oxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(CN)CNCCCCNCC(C)CN
- Properties:
- ChEMBL ID: CHEMBL4555903
- Molecule type: Unknown
- Molecular weight: 230.4
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 76.1
- LogP: 0.14
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.38

## 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: NCCCNCCCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL23194
- Preferred name: SPERMINE
- Molecule type: Small molecule
- Max clinical phase: 0.5
- Molecular weight: 202.35
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 76.1
- LogP: -0.36
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NLRP3 inflammasome activation in ATP-induced LPS-primed mouse peritoneal macrophage cells assessed as inhibition of IL-1beta secretion at 2 uM treated for 3 hrs followed by nigericin addition measured after 30 mins by ELISA method
- Assay organism: Mus musculus
- Assay cell type: Peritoneal macrophage
- Target name: NACHT, LRR and PYD domains-containing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c3c(ccc12)-c1oc2c(c1C(=O)C3=O)CCN([C@H](CO)CCCO)C2
- Properties:
- ChEMBL ID: CHEMBL5431161
- Molecular weight: 419.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.98
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.62

## 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: Cc1cccc2c3c(ccc12)-c1oc2c(c1C(=O)C3=O)CCN(CCO)C2
- Properties:
- ChEMBL ID: CHEMBL5398877
- Molecular weight: 361.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 70.75
- LogP: 3.14
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 at 50 ug after 24 hrs by well diffusion method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(/C=C/C(=O)/C(CNc2ccc(F)cc2)=C(O)/C=C/c2ccc(N(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3780773
- Molecule type: Small molecule
- Molecular weight: 485.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 55.81
- LogP: 6.18
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.2

## 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(C=C(C(=O)/C=C/c2ccc(N(C)C)cc2)C(=O)/C=C/c2ccc(N(C)C)cc2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3780811
- Molecule type: Small molecule
- Molecular weight: 496.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.08
- LogP: 5.48
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells assessed as cell growth inhibition
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(C(N)=O)no1
- Properties:
- ChEMBL ID: CHEMBL4634389
- Molecule type: Unknown
- Molecular weight: 400.39
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 164.71
- LogP: 2.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CN2CCCC2)no1
- Properties:
- ChEMBL ID: CHEMBL4636693
- Molecule type: Unknown
- Molecular weight: 440.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 124.86
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of fluorescent Bocillin FL from N-terminal His tagged Pseudomonas aeruginosa PAO1 PBP1a (residues 36 to 822) expressed in Escherichia coli BL21 (Gold cells)
- Assay organism: Pseudomonas aeruginosa PAO1
- Target name: Penicillin-binding protein 1A
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa PAO1

## Reference Molecule A
- Canonical SMILES: CC(C)(O/N=C(\C(=O)N[C@H]1CON(C2(C(=O)O)C[C@@H](NC(=O)OCc3ccccc3)C(=O)O2)C1=O)c1csc(N)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3265222
- Molecule type: Small molecule
- Molecular weight: 634.58
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 258.37
- LogP: -0.41
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## 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: 0.48

Answer: 5.48