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: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
- Assay organism: Homo sapiens
- Target name: Proteasome Macropain subunit MB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@H](NC(=O)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(-c2ccccc2)o1
- Properties:
- ChEMBL ID: CHEMBL207425
- Molecule type: Small molecule
- Molecular weight: 691.81
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 178.82
- LogP: 3.45
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)c2nnc(-c3ccccc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL205687
- Molecule type: Small molecule
- Molecular weight: 640.76
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 189.46
- LogP: 2.53
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7/DX cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4169321
- Molecule type: Small molecule
- Molecular weight: 497.49
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.07
- LogP: 4.13
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.19

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

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

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4170874
- Molecule type: Small molecule
- Molecular weight: 509.52
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 135.3
- LogP: 4
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MKN45 cells measured after 72 hrs by Celltiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: MKN-45
- Target name: MKN-45
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(O)c(-c3ccc(OC)cc3)c(OC)c2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL2289484
- Molecule type: Small molecule
- Molecular weight: 366.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 4.76
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AKT phosphorylation at Ser 473 in human BT20 cells
- Assay organism: Homo sapiens
- Assay cell type: BT-20
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCO)CC3)c2=O)cn1
- Properties:
- ChEMBL ID: CHEMBL2375365
- Molecule type: Small molecule
- Molecular weight: 412.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 138.27
- LogP: 1.6
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: Cc1nc(N)nc2c1cc(-c1cnc3ccccc3c1)c(=O)n2[C@H]1CC[C@H](OCC(N)=O)CC1
- Properties:
- ChEMBL ID: CHEMBL2375953
- Molecule type: Small molecule
- Molecular weight: 458.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 139.01
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human GCN1L1 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Stalled ribosome sensor GCN1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 84.96; units nM; pChEMBL 7.07

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A498 cells after 48 hrs by SRB binding assay
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1/C=C/CCCOC(=O)C[C@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)C1
- Properties:
- ChEMBL ID: CHEMBL480691
- Molecule type: Small molecule
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 129.39
- LogP: 3.87
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: C[C@@H]1NC(=O)CC/C=C/CCCOC(=O)C[C@H](c2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL519923
- Molecule type: Small molecule
- Molecular weight: 544.65
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 129.39
- LogP: 3.62
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SCD1 in Sprague-Dawley rat liver microsomes using Stearoyl-[9,10-3H]-CoA as substrate assessed as [3H2O] generation
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Acyl-CoA desaturase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cnc(NC(=O)N2CCC(N3CCc4ccc(F)cc43)CC2)s1
- Properties:
- ChEMBL ID: CHEMBL3093878
- Molecule type: Small molecule
- Molecular weight: 403.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.57
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 93; units nM; pChEMBL 7.03

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2c(s1)COCC2)N1CCC(N2CCc3ccc(F)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL3093880
- Molecule type: Small molecule
- Molecular weight: 402.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.7
- LogP: 3.41
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL60 cells assessed as caspase 3 cleavage at 5 uM incubated for 4 hrs in presence of 5 mM nucleophile, NAC by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(CO)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL4586314
- Molecule type: Unknown
- Molecular weight: 374.48
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.13
- LogP: 2.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.58

## 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: C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)[C@H](O)[C@H](C)O)=CC2=O
- Properties:
- ChEMBL ID: CHEMBL4446535
- Molecule type: Unknown
- Molecular weight: 476.57
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 133.66
- LogP: 1.65
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3MM2 cells assessed as growth inhibition under hypoxic condition after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: PC3MM2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CN1Oc2cc3c(c4cccc(c24)C1=O)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2348481
- Molecule type: Small molecule
- Molecular weight: 590.04
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 110.53
- LogP: 6.42
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: O=C1Nc2cccc3c4c(cc(c23)O1)N(C(=O)c1cc2cc(NC(=O)c3cc5ccccc5[nH]3)ccc2[nH]1)C[C@H]4CCl
- Properties:
- ChEMBL ID: CHEMBL2152764
- Molecule type: Small molecule
- Molecular weight: 576.01
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 119.32
- LogP: 6.96
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human IGROV1 cells at 10'-5 M incubated for 48 hrs by sulforhodamine B assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: IGROV-1
- Target name: IGROV-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(Cl)c(Cn3nnnc3Cc3ccccc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4090271
- Molecule type: Small molecule
- Molecular weight: 349.83
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.49
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Fc1ccc2nc(Cl)c(Cn3nnc(CSc4ccccc4)n3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL4081468
- Molecule type: Small molecule
- Molecular weight: 385.86
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 56.49
- LogP: 4.35
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: Serine/threonine-protein kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCNC(=O)C#Cc1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(CN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3699142
- Molecule type: Small molecule
- Molecular weight: 464.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 73.47
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1265; units nM; pChEMBL 5.9; comment Active

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
- Properties:
- ChEMBL ID: CHEMBL574737
- Preferred name: UCN-01
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 482.54
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 89.68
- LogP: 3.84
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 1 by Lineweaver-Burk curves
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL68253
- Preferred name: SULFAMATE
- Molecule type: Small molecule
- Molecular weight: 97.09
- Heavy atoms: 5
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 80.39
- LogP: -1.25
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=[N-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL89295
- Preferred name: SODIUM AZIDE
- Molecule type: Small molecule
- Molecular weight: 65.01
- Heavy atoms: 4
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 58.7
- LogP: -2.13
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of IL-1-beta-induced MMP13 production in human SW1353 cells at 50 uM
- Assay organism: Homo sapiens
- Assay cell type: SW1353
- Target name: SW1353
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.O
- Properties:
- ChEMBL ID: CHEMBL1200699
- Preferred name: DOXYCYCLINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 462.46
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 213.12
- LogP: -1.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.29

## 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: C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([N+](C)(C)C)C3[C@H](O)C21.[I-]
- Properties:
- ChEMBL ID: CHEMBL242074
- Molecule type: Small molecule
- Molecular weight: 586.38
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 178.38
- LogP: -3.2
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.12

## 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: Evaluated for gonadotropin-releasing hormone receptor binding by displacing the 50% of the bound tracer [125I][D-Lys6]-GnRH radioligand in rat pituitary receptors
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCNC(=O)CC/N=C1\C(=O)c2ccccc2C(O)=C1Cl)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NOC(=O)C1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL414239
- Molecule type: Small molecule
- Molecular weight: 1531.1
- Heavy atoms: 109
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 21
- TPSA: 562.62
- LogP: -1.61
- Rotatable bonds: 40
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.09; units nM; pChEMBL 10.05

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL2370519
- Molecule type: Protein
- Molecular weight: 1253.43
- Heavy atoms: 90
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 16
- TPSA: 500.65
- LogP: -3.89
- Rotatable bonds: 35
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 10.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli ATCC 25922 after 24 hr by broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)C(C)C=O
- Properties:
- ChEMBL ID: CHEMBL2263515
- Molecule type: Small molecule
- Molecular weight: 184.28
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.75
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.33

## 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: CCCCCCCC(=O)C(C=O)CCCC
- Properties:
- ChEMBL ID: CHEMBL2263513
- Molecule type: Small molecule
- Molecular weight: 226.36
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 3.92
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0