jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in mouse 4T1 Luc cells implanted in Balb/c mouse assessed as increase in number of TUNEL positive cells at 25 mg/kg by TUNEL staining based fluorescent microscopy analysis
- Assay organism: Mus musculus
- Assay cell type: 4T1
- Target name: 4T1
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCNNC(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4303643
- Molecule type: Small molecule
- Molecular weight: 271.16
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 2.48
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.64

## 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: CCCNNC(=O)c1ccc(Nc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5209383
- Molecular weight: 269.35
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 53.16
- LogP: 3.07
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 48 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## 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 EC50; relation =; value 10100; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(C)c1ccccc1)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4281969
- Molecule type: Small molecule
- Molecular weight: 843.95
- Heavy atoms: 60
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 245.06
- LogP: 4.11
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCOCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL5091825
- Molecule type: Unknown
- Molecular weight: 485.27
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 155.74
- LogP: 1.43
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 56130; units nM; pChEMBL 4.25

## Query Molecule B
- Canonical SMILES: CC(O)c1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL5085580
- Molecule type: Unknown
- Molecular weight: 455.25
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 146.51
- LogP: 1.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa KB367 expressing IMP-1 assessed as inhibition of bacterial growth at 1 ug in presence of meropenem incubated overnight by paper disk method
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC/C=C/C1=C(c2ccc(O)c(O)c2)C(=O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL5289383
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 1.9
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.49

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC/C=C/C1=C(CCC)C(=O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL5287552
- Molecular weight: 194.23
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 2.13
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.51

## 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 HDAC in human A549 cells assessed as reduction in fluorescent APS probe fluorescence intensity at 10 uM preincubated with compound for 2 hrs followed by co-incubation with APS probe for 1 hr by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Histone deacetylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2179618
- Preferred name: NEXTURASTAT A
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.67
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dipeptidyl peptidase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(F)cn1)Cc1cc(F)c(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL556708
- Molecule type: Small molecule
- Molecular weight: 410.42
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.25
- LogP: 3
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.54

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

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

## Query Molecule B
- Canonical SMILES: CN(C(=O)C(C)(C)C)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL1683101
- Molecule type: Small molecule
- Molecular weight: 352.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MADS cells at 0.1 to 100 nM
- Assay organism: Homo sapiens
- Assay cell type: MADS
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(O)C1(N(CP(=O)(O)O)CP(=O)(O)O)CCCC1
- Properties:
- ChEMBL ID: CHEMBL466499
- Molecule type: Small molecule
- Molecular weight: 317.17
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 155.6
- LogP: -0.04
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- 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: NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
- Properties:
- ChEMBL ID: CHEMBL675
- Preferred name: ALENDRONATE SODIUM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 271.08
- Heavy atoms: 15
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 164.14
- LogP: -4.9
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: LC4-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)n[nH]2)c2cccn2n1
- Properties:
- ChEMBL ID: CHEMBL575448
- Preferred name: BMS-754807
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 461.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.13
- LogP: 3.61
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3556.63; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4783930
- Molecule type: Unknown
- Molecular weight: 497.57
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 77.77
- LogP: 7.32
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6900; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(N(C(C)=O)C(C)=O)oc3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4783872
- Molecule type: Unknown
- Molecular weight: 463.51
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 86.05
- LogP: 5.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human IDO expressed in Escherichia coli using L-tryptophan as substrate after 60 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Indoleamine 2,3-dioxygenase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]2(C)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]4(C)c6c(C=O)ccc(O)c6C[C@@H]54)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2087616
- Molecule type: Small molecule
- Molecular weight: 546.84
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 9.03
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: CC1=CCC[C@@H](C)[C@]1(C)CC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)c5c(C(O)C(=O)O)ccc(O)c5C[C@@H]34)[C@@]2(C)CC[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2087615
- Molecule type: Small molecule
- Molecular weight: 592.86
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 97.99
- LogP: 8.1
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis C virus genotype 1a infected in W11.8 cells assessed as decrease in NS5A expression in replicon cell after 4 days by luminescence based ELISA
- Assay organism: Hepacivirus hominis
- Assay cell type: W11.8
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)c(F)c2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3120450
- Molecule type: Small molecule
- Molecular weight: 841.02
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 174.64
- LogP: 8.07
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.23; units nM; pChEMBL 9.63

## Query Molecule B
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2cc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)cc3)ccc2[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3120456
- Molecule type: Small molecule
- Molecular weight: 797
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 174.64
- LogP: 7.41
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 9.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human SLC7A1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: High affinity cationic amino acid transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1675.04; units nM; pChEMBL 5.78

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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 by broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
- Properties:
- ChEMBL ID: CHEMBL1434
- Preferred name: MINOCYCLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 457.48
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 164.63
- LogP: 0.19
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.4

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
- Properties:
- ChEMBL ID: CHEMBL376140
- Preferred name: TIGECYCLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 585.66
- Heavy atoms: 42
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 205.76
- LogP: 0.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced TNFalpha production in human whole blood by immunoassay
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Blood
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(-c2[nH]cc(C3=CCNCC3)c2-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL549855
- Molecule type: Small molecule
- Molecular weight: 319.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.71
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1860; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: NCCCc1c[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL562738
- Molecule type: Small molecule
- Molecular weight: 295.36
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.7
- LogP: 3.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR-induced ERK phosphorylation in human HeLa cells preincubated for 30 mins prior to EGF stimulation by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(\C)C(O)C(C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(CC)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1817966
- Molecule type: Small molecule
- Molecular weight: 414.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 6.02
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(C)c(=O)c1C
- Properties:
- ChEMBL ID: CHEMBL1817965
- Molecule type: Small molecule
- Molecular weight: 400.56
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 5.77
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 1