jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293 cells transfected with mouse P2X7 receptor assessed as effect on cell viability at 1 to 4 uM incubated for 2 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(Br)ccn4)nn3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL5431276
- Molecular weight: 519.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 119.73
- LogP: 2.88
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.42

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(Cl)ccn4)nn3)cs2)cc1
- Properties:
- ChEMBL ID: CHEMBL5424920
- Molecular weight: 474.96
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 119.73
- LogP: 2.77
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant GST-tagged-ALK2 (147 to 509 residues) using Casein as substrate in presence of ATP by ADP-Glo luminescence assay
- Assay organism: Homo sapiens
- Target name: Activin receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5647443
- Molecular weight: 331.17
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 73.28
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 354; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1C#N
- Properties:
- ChEMBL ID: CHEMBL5641841
- Molecular weight: 313.16
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 53.98
- LogP: 3.34
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Inhibition Assays: Recombinant human NEP and recombinant human ACE were obtained commercially (R&D Systems, Minneapolis, Minn., catalog numbers 1182-ZN and 929-ZN, respectively). The fluorogenic peptide substrate Mca-D-Arg-Arg-Leu-Dap-(Dnp)-OH (Medeiros et al. (1997) Braz. J Med. Biol. Res. 30:1157-62; Anaspec, San Jose, Calif.) and Abz-Phe-Arg-Lys(Dnp)-Pro-OH (Araujo et al. (2000) Biochemistry 39:8519-8525; Bachem, Torrance, Calif.) were used in the NEP and ACE assays respectively.The assays were performed in 384-well white opaque plates at 37° C. using the fluorogenic peptide substrates at a concentration of 10 μM in Assay Buffer (NEP: 50 mM HEPES, pH 7.5, 100 mM NaCl, 0.01% polyethylene glycol sorbitan monolaurate (Tween-20), 10 μM ZnSO4; ACE: 50 mM HEPES, pH 7.5, 100 mM NaCl, 0.01% Tween-20, 1 μM ZnSO4). The respective enzymes were used at concentrations that resulted in quantitative proteolysis of 1 μM of substrate after 20 minutes at 37° C.Test compounds were assayed over the range of concentrations from 10 μM to 20 pM. Test compounds were added to the enzymes and incubated for 30 minute at 37° C. prior to initiating the reaction by the addition of substrate. Reactions were terminated after 20 minutes of incubation at 37° C. by the addition of glacial acetic acid to a final concentration of 3.6% (v/v).Plates were read on a fluorometer with excitation and emission wavelengths set to 320 nm and 405 nm, respectively. Inhibition constants were obtained by nonlinear regression of the data using the equation (GraphPad Software, Inc., San Diego, Calif.):ν=ν0/[1+(I/K′)]where ν is the reaction rate, ν0 is the uninhibited reaction rate, I is the inhibitor concentration and K′ is the apparent inhibition constant.
- Assay organism: Homo sapiens
- Target name: Neprilysin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC(Cc1ccccc1)CC(CO)C(=O)O)c1cc(C(=O)N2CCOCC2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL5747482
- Molecular weight: 430.46
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 144.85
- LogP: 0.31
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.55; units nM; pChEMBL 8.45; comment 575640

## Query Molecule B
- Canonical SMILES: O=C(NC(Cc1ccccc1)CC(CO)C(=O)O)c1cnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL5874977
- Molecular weight: 318.33
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 128.2
- LogP: 0.23
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as decrease in cell viability after 48 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: C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4c5c6n(c4cc3OC)C[C@H]3C[C@@H](CC)[C@@H](NCC5)[C@@]6(C(=O)OC)C3)C[C@H]1[C@]2(CO)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL3286756
- Molecule type: Small molecule
- Molecular weight: 734.94
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 118.05
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8540; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4c(cc3OC)c3c5n4C[C@H]4C[C@@H](CC)[C@@H](NCC3)[C@@]5(C(=O)OC)C4)C[C@H]1[C@]2(CO)C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL3286757
- Molecule type: Small molecule
- Molecular weight: 734.94
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 118.05
- LogP: 5.61
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.96

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCC1569 cells incubated for 48 to 96 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: HCC1569
- Target name: HCC1569
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(O)c(C)c1-c1cc(-c2ccnc(OC[C@H]3CCNC3)c2)cc(C(N)=O)c1N
- Properties:
- ChEMBL ID: CHEMBL5597660
- Molecular weight: 432.52
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 123.49
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2190; units nM; pChEMBL 5.66

## Query Molecule B
- Canonical SMILES: Cc1ccc(O)c(C)c1-c1cc(-c2ccnc(N3CCOCC3)c2)cc(C(N)=O)c1N
- Properties:
- ChEMBL ID: CHEMBL5598536
- Molecular weight: 418.5
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 114.7
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Tel-fused KDR (unknown origin) expressed in mouse Baf3 cells
- Assay organism: Homo sapiens
- Assay cell type: BaF3
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)C(=O)Nc1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)[nH]n1
- Properties:
- ChEMBL ID: CHEMBL3809608
- Molecule type: Small molecule
- Molecular weight: 424.51
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 124.94
- LogP: 4.99
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 390; units nM; pChEMBL 6.41

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(N)on3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL3809077
- Molecule type: Small molecule
- Molecular weight: 341.37
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.21
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of doxycycline induced TDP-43 2KQ mutant anisosomes formation in human U2OS cells expressing TDP-43 2KQ mutant anisosomes at 10 uM incubated for 24 hrs by fluorescence imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3
- Properties:
- ChEMBL ID: CHEMBL1488010
- Preferred name: HAPLAMINE
- Molecule type: Small molecule
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 2.72
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## 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: Cc1ccc(CCNc2ncnc3onc(C)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL1330739
- Molecule type: Small molecule
- Molecular weight: 268.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.84
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at 5HT7 receptor in guinea pig ileum assessed as inhibition of substance P-induced smooth muscle contraction at 0.5 uM
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2ccccc2N2CCNCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL494675
- Molecule type: Small molecule
- Molecular weight: 238.33
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 2.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.87

## 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: Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL2164327
- Molecule type: Small molecule
- Molecular weight: 283.42
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 21.06
- LogP: 3.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: The compound was tested for the in vitro inhibition of 5-lipoxygenase (5-lo) from the 20000 g supernatant of RBI-1 cells; NS indicates nonsignificant inhibition at 32 uM concentration
- Assay cell type: RBI-1
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Cc1nc(O)c(C)s1
- Properties:
- ChEMBL ID: CHEMBL68999
- Molecule type: Small molecule
- Molecular weight: 201.25
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.42
- LogP: 1.26
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.75

## 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: CCCc1sc(-c2ccccc2)nc1OS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL68665
- Molecule type: Small molecule
- Molecular weight: 297.4
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.26
- LogP: 3.1
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 2-[125I]Iodomelatonin from human MT1 melatonin receptor expressed in HEK cells after 120 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Melatonin receptor type 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL329263
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.47
- LogP: 3.71
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.27; units nM; pChEMBL 8.9

## Query Molecule B
- Canonical SMILES: COc1ccc2oc(-c3ccccc3)c(CCNC(C)=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL287560
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.47
- LogP: 3.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
- Assay organism: Homo sapiens
- Target name: DNA repair nuclease/redox regulator APEX1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(F)F
- Properties:
- ChEMBL ID: CHEMBL1720543
- Molecule type: Small molecule
- Molecular weight: 365.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 54.02
- LogP: 3.87
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CN(C(C)C)C2
- Properties:
- ChEMBL ID: CHEMBL1698064
- Molecule type: Small molecule
- Molecular weight: 357.5
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.23
- LogP: 4.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(C)=O)nc4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL3805891
- Molecule type: Small molecule
- Molecular weight: 554.62
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 89.6
- LogP: 4.91
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: O=C(CNc1ccc(-c2ccc(NC(=O)C3CC3)nc2)cc1)Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3805330
- Molecule type: Small molecule
- Molecular weight: 552.6
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 98.39
- LogP: 4.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Streptomyces acidiscabies ATCC 4900315 assessed as inhibition of aerial mycelial growth at 4 ug/disk after 5 days by paper disk method
- Assay organism: Streptomyces acidiscabies
- Target name: Streptomyces acidiscabies
- Target type: ORGANISM
- Target organism: Streptomyces acidiscabies

## Reference Molecule A
- Canonical SMILES: N[C@@H]1CONC1=O
- Properties:
- ChEMBL ID: CHEMBL771
- Preferred name: CYCLOSERINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 102.09
- Heavy atoms: 7
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: -1.62
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.39

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
- Properties:
- ChEMBL ID: CHEMBL1447
- Preferred name: LINCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 406.55
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 122.49
- LogP: -0.86
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability in CD-1 mouse plasma assessed as drug transformation at 1 ug/ml measured at <5 mins by LC-MS analysis
- Assay organism: Mus musculus
- Assay tissue: Plasma
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC1=C(c2nc(C)no2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1
- Properties:
- ChEMBL ID: CHEMBL4476844
- Molecule type: Unknown
- Molecular weight: 386.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 97.56
- LogP: 1.59
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

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

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

## Query Molecule B
- Canonical SMILES: CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL2356535
- Molecule type: Small molecule
- Molecular weight: 390.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 84.94
- LogP: 1.69
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0