jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Mycobacterium tuberculosis InhA assessed as dissociation constant at 250 uM at 25 degreeC in presence of NADH by fluorescence spectroscopy
- Assay organism: Mycobacterium tuberculosis
- Target name: Enoyl-[acyl-carrier-protein] reductase [NADH]
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: CSc1ccc2nc(C)cc(Nc3ccc(N4CCCCC4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5416636
- Molecular weight: 363.53
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 28.16
- LogP: 6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 870; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ccc(N3CCCCC3)cc2)c2cc(Br)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL5408765
- Molecular weight: 396.33
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 6.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Toxicity in brine shrimp
- Assay organism: Artemia
- Target name: Artemia
- Target type: ORGANISM
- Target organism: Artemia

## Reference Molecule A
- Canonical SMILES: O=C1CCNC(=O)c2[nH]c(Br)cc21
- Properties:
- ChEMBL ID: CHEMBL440356
- Molecule type: Small molecule
- Molecular weight: 243.06
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 1.09
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## 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: O=C(O)/C1=N/CCCC[C@@H](C(=O)O)N1
- Properties:
- ChEMBL ID: CHEMBL450445
- Molecule type: Small molecule
- Molecular weight: 200.19
- Heavy atoms: 14
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.99
- LogP: -0.3
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/gull/Pennsylvania/4175/83 (H5N1)) replication in MDCK cells by neutral red uptake assay
- Assay organism: Influenza A virus (A/gull/Pennsylvania/4175/83(H5N1))
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: NC(=O)c1nc(F)cnc1O
- Properties:
- ChEMBL ID: CHEMBL221722
- Preferred name: FAVIPIRAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 157.1
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 89.1
- LogP: -0.58
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11500; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against AmpC (class C) beta-lactamase
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(=O)[O-].[Na+]
- Properties:
- ChEMBL ID: CHEMBL265722
- Molecule type: Small molecule
- Molecular weight: 253.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.67
- LogP: -4.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65900; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL177912
- Molecule type: Small molecule
- Molecular weight: 299.28
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.81
- LogP: -5.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADAM17 (unknown origin) preincubated for 30 mins followed by substrate addition measured every 30 mins for 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC[C@H](Cc2ccccc2)N(C[C@@H]2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCC34CC5CC(CC(C5)C3)C4)C(=O)C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL3235912
- Molecule type: Small molecule
- Molecular weight: 786.03
- Heavy atoms: 58
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.5
- LogP: 5.23
- Rotatable bonds: 14
- Ring count: 10
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CC(CC)c2ccccc2)C(=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL3593360
- Molecule type: Small molecule
- Molecular weight: 723.91
- Heavy atoms: 53
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 133.73
- LogP: 4.08
- Rotatable bonds: 15
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C[C@]2(CN3CCC2CC3)Oc2c1ccc1ccccc21
- Properties:
- ChEMBL ID: CHEMBL5428071
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.27
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: O=C1CC2(CN3CCC2CC3)Oc2c1ccc1ccccc21
- Properties:
- ChEMBL ID: CHEMBL5409331
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 3.27
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drugexcretion
- Label type: binary
- Binary semantics: activity
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(CNC(=O)c2nc3ccc(F)c(OCC[18F])c3c(=O)[nH]2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5432096
- Molecular weight: 390.35
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.08
- LogP: 2.79
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## 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 Drugexcretion; comment Active

## Query Molecule B
- Canonical SMILES: CCN(CC)c1ccc2c(-c3ccccc3C(=O)OCCC[18F])c3ccc(=[N+](CC)CC)cc-3oc2c1.Cc1ccc(S(=O)(=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL2181669
- Molecule type: Small molecule
- Molecular weight: 673.84
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 102.89
- LogP: 7.28
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Assay description: Time dependent inhibition of CYP3A4 in human liver microsomes at 10 uM using midazolam substrate preincubated for 5 mins before NADPH addition and measured after 20 mins post NADPH addition
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(-c2csc(=O)[nH]2)cc(S(=O)(=O)NC2CCCC2)c1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL3410003
- Molecule type: Small molecule
- Molecular weight: 407.52
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.13
- LogP: 2.67
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.68

## 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 TDI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12
- Properties:
- ChEMBL ID: CHEMBL2017291
- Molecule type: Small molecule
- Molecular weight: 415.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 98.83
- LogP: 4.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human FOCUS cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc(N2CCN(c3ccccc3)CC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL4215665
- Molecule type: Small molecule
- Molecular weight: 427.47
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 146.02
- LogP: -0.65
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9000; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: Nc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL4207388
- Molecule type: Small molecule
- Molecular weight: 517.59
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 146.02
- LogP: 0.93
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated up to 60 mins followed by substrate addition measured for 3 mins by Ellman's method
- Assay organism: Homo sapiens
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[n+]1ccccc1/C=N/O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL748
- Preferred name: PRALIDOXIME CHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 172.62
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 36.47
- LogP: -2.68
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 28100; units nM; pChEMBL 4.55

## Query Molecule B
- Canonical SMILES: COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCCCn2cc[n+](C)c2/C=N\O)cc1.[I-]
- Properties:
- ChEMBL ID: CHEMBL4059560
- Molecule type: Small molecule
- Molecular weight: 633.53
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.04
- LogP: 0.04
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of radioligand from rat A3 adenosine receptor
- Assay organism: Rattus norvegicus
- Target name: Adenosine receptor A3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCO)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL2112162
- Molecule type: Small molecule
- Molecular weight: 482.93
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 145.42
- LogP: 0.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL27376
- Molecule type: Small molecule
- Molecular weight: 554.78
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 125.19
- LogP: 1.73
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ADAM17 in human MDA-MB-468 cells assessed as inhibition of constitutive sALCAM release by ELISA
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: Disintegrin and metalloproteinase domain-containing protein 17
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL514138
- Preferred name: CGS-27023A
- Molecule type: Small molecule
- Molecular weight: 429.93
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.83
- LogP: 2.23
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL1089842
- Molecule type: Small molecule
- Molecular weight: 475.52
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.06
- LogP: 1.56
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) at 10 uM incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[N+]1=C(C)C(C)(C)c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL2393300
- Molecule type: Small molecule
- Molecular weight: 315.2
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 3.01
- LogP: 0.11
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.51

## 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: CC[N+]1=C(/C=C/C=C2/N(C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
- Properties:
- ChEMBL ID: CHEMBL3409537
- Molecule type: Small molecule
- Molecular weight: 498.45
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 6.25
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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 % Ctrl; relation =; value 104; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against colistin resistant Escherichia coli clinical isolate R1 harboring mcr-1 gene assessed as inhibition of bacterial growth incubated for 18 hrs by broth microdilution method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC/C=C/CCC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5437834
- Molecular weight: 1602.14
- Heavy atoms: 113
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 21
- TPSA: 588.95
- LogP: -0.68
- Rotatable bonds: 33
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.03

## 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: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CC/C=C/CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5408306
- Molecular weight: 1588.11
- Heavy atoms: 112
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 21
- TPSA: 588.95
- LogP: -1.07
- Rotatable bonds: 49
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1