jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C(N)CCCCC(N)C(=O)N[C@H]1CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc31)CC2
- Properties:
- ChEMBL ID: CHEMBL572260
- Molecule type: Small molecule
- Molecular weight: 915.14
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 199.76
- LogP: 6.36
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C(N)CSSCC(N)C(=O)N[C@H]1CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc31)CC2
- Properties:
- ChEMBL ID: CHEMBL571220
- Molecule type: Small molecule
- Molecular weight: 951.22
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 199.76
- LogP: 6.18
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 up to 128 ug/ml after 16 to 20 hrs by broth microdilution assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: Cc1cc(=O)n2c(CC(=O)c3ccccc3)nnc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4515907
- Molecule type: Unknown
- Molecular weight: 268.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.12
- LogP: 1.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- 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: Cc1cc(=O)[nH]c2nc(CC(=O)c3ccccc3)nn12
- Properties:
- ChEMBL ID: CHEMBL4519482
- Molecule type: Unknown
- Molecular weight: 268.28
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.12
- LogP: 1.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human MIAPaCa2 cells assessed as decrease in cell number at 1 uM incubated for 96 hrs by MTS assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL316446
- Preferred name: ENDOMORPHIN-1
- Molecule type: Protein
- Molecular weight: 610.72
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 183.64
- LogP: 1.67
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.14

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL38874
- Preferred name: DAMGO
- Molecule type: Small molecule
- Molecular weight: 513.6
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 174.09
- LogP: -0.94
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human PANC1 cells in nutrient-deprived medium incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC1Cc2c(OC(=O)Nc3ccc(F)cc3)cc(=O)n(CCCO)c2CC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4456740
- Molecule type: Unknown
- Molecular weight: 456.56
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 80.56
- LogP: 5.08
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7700; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL435734
- Preferred name: ARCTIGENIN
- Molecule type: Small molecule
- Molecular weight: 372.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 2.99
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat L6 cells
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1c2c3ccccc3nc-2c(-c2c3nc4ccccc4c-3n(C)c3ccccc23)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL518720
- Preferred name: BISCRYPTOLEPINE
- Molecule type: Small molecule
- Molecular weight: 462.56
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.64
- LogP: 7.64
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13620; units nM; pChEMBL 4.87

## Query Molecule B
- Canonical SMILES: Cn1c2ccccc2c2c[n+](C)c3ccccc3c21.[I-]
- Properties:
- ChEMBL ID: CHEMBL463913
- Molecule type: Small molecule
- Molecular weight: 374.23
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 8.81
- LogP: 0.31
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Bactericidal activity against Escherichia coli ATCC 25922 incubated for 4 hrs followed by culture spread on agar plates and cultured overnight in presence of 4 mg/ml pepsin
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4458132
- Molecule type: Unknown
- Molecular weight: 3178.31
- Heavy atoms: 225
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 36
- TPSA: 975.42
- LogP: 3.98
- Rotatable bonds: 104
- Ring count: 7
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.04

## 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: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4585680
- Molecule type: Unknown
- Molecular weight: 3374.41
- Heavy atoms: 239
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 36
- TPSA: 1226.58
- LogP: -2.08
- Rotatable bonds: 104
- Ring count: 7
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells expressing low levels of FGFR4 after 72 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4068896
- Molecule type: Small molecule
- Molecular weight: 509.39
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.37
- LogP: 6.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2340; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(OC)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL4067483
- Molecule type: Small molecule
- Molecular weight: 505.36
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 103.83
- LogP: 5.26
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli using AviTag C-terminal, N-terminal His-tagged eIF2alpha (3 to 315) as substrate by LanthaScreen TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Eukaryotic translation initiation factor 2-alpha kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3N)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL3407847
- Molecule type: Small molecule
- Molecular weight: 481.48
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 102.16
- LogP: 5.51
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 41; units nM; pChEMBL 7.39

## Query Molecule B
- Canonical SMILES: Cc1nc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2s1
- Properties:
- ChEMBL ID: CHEMBL3407855
- Molecule type: Small molecule
- Molecular weight: 530.65
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 82.91
- LogP: 6.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Aurora B (unknown origin) using myelin protein as substrate assessed as ADP generation at 10 uM after 60 mins by ADP-glo assay relative to staurosporine
- Assay organism: Homo sapiens
- Target name: Aurora kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(Cl)c1)Nc1cccc(CNc2nc3ccc(OCCN4CCOCC4)cc3o2)c1
- Properties:
- ChEMBL ID: CHEMBL3809652
- Molecule type: Small molecule
- Molecular weight: 522.01
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100.89
- LogP: 5.45
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## 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: O=C(Nc1ccccc1CNc1nc2ccc(OCCN3CCOCC3)cc2o1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3809535
- Molecule type: Small molecule
- Molecular weight: 472.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.86
- LogP: 4.4
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Upregulation of p53 expression in human U-87 MG cells at 6.25 to 100 uM after 24 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H]1[C@H](C(=O)n2ccc3ccccc32)[C@H]2CC[C@@H]1O2
- Properties:
- ChEMBL ID: CHEMBL5597580
- Molecular weight: 285.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.92

## 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: CN1CCN(C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3CC[C@@H]2O3)CC1
- Properties:
- ChEMBL ID: CHEMBL5597987
- Molecular weight: 268.31
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.08
- LogP: -0.36
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against wild type Staphylococcus aureus assessed as inhibition of bacterial growth at antibacterial IC50 level in presence of 10 times IC50 levels of spermidine
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: NCCCNCCCCNCCCNC(=O)CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL3586140
- Molecule type: Small molecule
- Molecular weight: 496.61
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 191.88
- LogP: -0.3
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.07

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)NCCCNCCCCN(Cc1ccccc1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3586143
- Molecule type: Small molecule
- Molecular weight: 619.76
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 157.07
- LogP: 3.46
- Rotatable bonds: 21
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing halide-sensitive yellow fluorescent protein assessed as increase in iodide influx at 1 to 10 uM preincubated with compound for 24 hrs in presence of VX-809 followed by compound washout and measured after 30 mins of stimulation with forskolin/genistein by fluorescence microplate reader
- Assay organism: Homo sapiens
- Assay cell type: CFBE41o-
- Target name: Cystic fibrosis transmembrane conductance regulator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(Br)c2c(n1Cc1cccc(Br)c1)-c1nc(NS(=O)(=O)c3ccccc3)ncc1CC2
- Properties:
- ChEMBL ID: CHEMBL5613343
- Molecular weight: 646.36
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.18
- LogP: 5.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.26

## 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: CCOC(=O)c1c(Br)c2c(n1Cc1ccc(F)c(Br)c1)-c1nc(NS(=O)(=O)c3ccccc3)ncc1CC2
- Properties:
- ChEMBL ID: CHEMBL5613357
- Molecular weight: 664.35
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 103.18
- LogP: 5.73
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BET in human MOLM-14 cells harboring FLT3-ITD mutant assessed as increase in HEXIM1 protein expression at 5 uM measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MOLM-14
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL2179387
- Molecule type: Small molecule
- Molecular weight: 347.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CN1Cc2cc(N=[S@@](C)(=O)c3ccccc3)ccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL4790505
- Molecule type: Unknown
- Molecular weight: 315.4
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.77
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Brain-derived neurotrophic factor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@H](COS(=O)(=O)O)[C@H]3OS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4552855
- Molecule type: Unknown
- Molecular weight: 1222.08
- Heavy atoms: 78
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 30
- TPSA: 610.95
- LogP: -7.07
- Rotatable bonds: 28
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 659.1; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@H](COS(=O)(=O)O)[C@@H]3OS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4436421
- Molecule type: Unknown
- Molecular weight: 1222.08
- Heavy atoms: 78
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 30
- TPSA: 610.95
- LogP: -7.07
- Rotatable bonds: 28
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.81