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 West Nile virus His-tagged NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorescence assay
- Assay organism: West Nile virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(NC(=N)N)c1)NC(=O)c1ccccc1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL3910205
- Molecule type: Small molecule
- Molecular weight: 482.35
- Heavy atoms: 35
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 6
- TPSA: 222.46
- LogP: -0.91
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(CN)cc1)NC(=O)c1ccccc1)B(O)O
- Properties:
- ChEMBL ID: CHEMBL3919119
- Molecule type: Small molecule
- Molecular weight: 454.34
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 6
- TPSA: 186.58
- LogP: -0.75
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4086442
- Molecule type: Small molecule
- Molecular weight: 527.63
- Heavy atoms: 39
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 124.35
- LogP: 3.48
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 423.7; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4085511
- Molecule type: Small molecule
- Molecular weight: 561.64
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 138.34
- LogP: 4.67
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human mu-calpain
- Assay organism: Homo sapiens
- Target name: Calpain-1 catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)[nH]c2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL253111
- Molecule type: Small molecule
- Molecular weight: 467.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 108.13
- LogP: 3.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5010; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1ccc(CCNC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)c2[nH]c3ccccc3c(=O)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL253315
- Molecule type: Small molecule
- Molecular weight: 511.58
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 117.36
- LogP: 3.11
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human GA-10 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: GA-10
- Target name: GA-10
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## 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 10840; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat PC12 cells cells after 24 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]1(C)CCC(=O)[C@@H](C)CCC[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL3109413
- Molecule type: Small molecule
- Molecular weight: 378.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 72.97
- LogP: 4.32
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24500; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@@]2(C)C[C@H]2C[C@H](C)[C@@](O)(CC1)O2
- Properties:
- ChEMBL ID: CHEMBL3109418
- Molecule type: Small molecule
- Molecular weight: 394.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.36
- LogP: 3.45
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]NDP-alpha-MSH from human MC5 receptor expressed in BHK cells
- Assay organism: Homo sapiens
- Assay cell type: BHK
- Target name: Melanocortin receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCC(=O)N[C@H]1Cc2cc3c(c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O)OCOC3
- Properties:
- ChEMBL ID: CHEMBL1682208
- Molecule type: Small molecule
- Molecular weight: 671.84
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 118.83
- LogP: 3.31
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1532; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: COCC(=O)N[C@H]1Cc2ccc(OC)c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O
- Properties:
- ChEMBL ID: CHEMBL1682209
- Molecule type: Small molecule
- Molecular weight: 643.83
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.6
- LogP: 3.45
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of GLS2 expression in human MDA-MB-468 by RNA sequencing assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1Nc2cc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3)ccc2/C1=C/c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5558594
- Molecular weight: 517.61
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 91.06
- LogP: 6.64
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.22

## 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: O=C1Nc2cc(-c3ccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)cc3)ccc2/C1=C/c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL5542728
- Molecular weight: 509.51
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 91.06
- LogP: 5.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NPC1L1in human HepG2 cells assessed as reduction in intracellular cholesterol content incubated for 60 mins by filipin dye based confocal microscopy analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: NPC1-like intracellular cholesterol transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1138
- Preferred name: EZETIMIBE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 409.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## 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: Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL289277
- Preferred name: EMODIN
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.89
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: inhibition of electric eel AChE by Ellman's method
- Assay organism: Electrophorus electricus
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Electrophorus electricus

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCCC1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL1096953
- Molecule type: Small molecule
- Molecular weight: 411.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.5
- LogP: 3.52
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23.56; units nM; pChEMBL 7.63

## Query Molecule B
- Canonical SMILES: CCN(CC)CC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL1096952
- Molecule type: Small molecule
- Molecular weight: 413.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.5
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Cacopsylla melanoneura
- Target type: ORGANISM
- Target organism: Cacopsylla melanoneura

## Reference Molecule A
- Canonical SMILES: O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL49338
- Preferred name: DIFLUBENZURON
- Molecule type: Small molecule
- Molecular weight: 310.69
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.2
- LogP: 3.58
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.89

## 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
- type Activity; comment Active
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3215298
- Preferred name: ABAMECTIN
- Molecule type: Unknown
- Max clinical phase: 3
- Molecular weight: 1732.15
- Heavy atoms: 123
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 28
- TPSA: 340.12
- LogP: 10.36
- Rotatable bonds: 15
- Ring count: 14
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Myosin-9
- 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 = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 756.12; units nM; pChEMBL 6.12

## 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: 7.01
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Dual specificity testis-specific protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O
- Properties:
- ChEMBL ID: CHEMBL4516982
- Preferred name: BI 1935
- Molecule type: Unknown
- Molecular weight: 498.47
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.93
- LogP: 3.8
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## 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 % Control; relation =; value 85; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cn1cncc1[C@](O)(COc1ccc(C#N)cc1-c1ccc(OC(F)(F)F)cc1)c1ccc(C#N)cc1
- Properties:
- ChEMBL ID: CHEMBL4586794
- Preferred name: ABT-100
- Molecule type: Unknown
- Molecular weight: 504.47
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 104.09
- LogP: 5.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human PGAM5 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein phosphatase PGAM5, mitochondrial
- 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 = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7271.56; units nM; pChEMBL 5.14

## 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: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG by patch clamp based electrophysiology method
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccncc2C#N)cn1
- Properties:
- ChEMBL ID: CHEMBL3218816
- Molecule type: Small molecule
- Molecular weight: 446.39
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 117.09
- LogP: 2.44
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(OS(C)(=O)=O)cc2F)cn1
- Properties:
- ChEMBL ID: CHEMBL3358002
- Molecule type: Small molecule
- Molecular weight: 532.48
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 123.78
- LogP: 2.65
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical assay for Mt-TrpRS
- Assay organism: Mycobacterium tuberculosis
- Target name: Tryptophan--tRNA ligase
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NCc2nc(C)ccc2O)c1
- Properties:
- ChEMBL ID: CHEMBL3451449
- Molecule type: Small molecule
- Molecular weight: 228.3
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 45.15
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81773.47; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: N#Cc1cn[nH]c1NCc1cc(Br)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3446052
- Molecule type: Small molecule
- Molecular weight: 293.12
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 84.73
- LogP: 2.36
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 4.5