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: Inhibitory concentration against HIV-Reverse transcriptase
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)C1(C(=O)O)[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c(c2c2c4c4c6c6c8c%10c8c%12c%10c%14c(c%15%19)c%12c%20c2c2c4c6c8c%10c%122)[C@@H]%18[C@H]2c4c6c8c%10c(c4-%17)[C@@H]%16[C@H]%13[C@@]%114C(C(=O)O)(C(=O)O)[C@]%104C=9[C@H]8[C@@H]7C5=C6[C@@]213
- Properties:
- ChEMBL ID: CHEMBL2373486
- Molecule type: Small molecule
- Molecular weight: 930.8
- Heavy atoms: 74
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 149.2
- LogP: 10.76
- Rotatable bonds: 4
- Ring count: 34
- Aromatic rings: 17
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.1

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

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

## Query Molecule B
- Canonical SMILES: C[N+]1(C)C[C@]23c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c(c2c2c4c4c6c9c6c4c4c2c%21c2c(c%16%20)c%15c9c%13c%10c6c9c24)[C@@H]%19[C@H]2c4c6c9c%10c(c4-%18)[C@@H]%17[C@@H]%14C%12=C%10[C@]4(C[N+](C)(C)C[C@@]8%114)[C@H]9[C@@H]7C5=C6[C@]23C1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL384970
- Molecule type: Small molecule
- Molecular weight: 1124.78
- Heavy atoms: 72
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 0
- LogP: 7.47
- Rotatable bonds: 0
- Ring count: 34
- Aromatic rings: 16
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition of leukotriene biosynthesis by binding to 5-lipoxygenase activating protein
- Target name: Arachidonate 5-lipoxygenase-activating protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1Cc2c(OCc3ccccn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
- Properties:
- ChEMBL ID: CHEMBL96412
- Molecule type: Small molecule
- Molecular weight: 521.08
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 64.35
- LogP: 7.01
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: COc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL96611
- Molecule type: Small molecule
- Molecular weight: 551.11
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 7.02
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: MMV: Primary screening was performed with each compound at a 30 uM final concentration and in triplicate in sealed 96-well polystyrene microtiter plates. Parasite inocula (100 ul) comprising 20000 parasites/ml were added to each well and grown at 37 degrees C in a humidified atmosphere of 5% CO2 for 72 h. Positive controls consisted of metronidazole at 1 mg/ml. The growth of E. histolytica trophozoites in each well was determined microscopically by measuring the diameters of the confluent cells in drug-containing wells relative to those in the nega- tive-control wells.
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: c1ccc2cc3c(Nc4ccc(N5CCOCC5)cc4)ccnc3cc2c1
- Properties:
- ChEMBL ID: CHEMBL582666
- Molecule type: Small molecule
- Molecular weight: 355.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.39
- LogP: 4.97
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15580; units nM; pChEMBL 4.81

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2ccc(OC(=O)C=Cc3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL579443
- Molecule type: Small molecule
- Molecular weight: 459.93
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.53
- LogP: 6.39
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Marburgvirus Angola infected in African green monkey Vero cells
- Assay organism: Marburgvirus
- Assay cell type: Vero
- Target name: Marburgvirus
- Target type: ORGANISM
- Target organism: Marburgvirus

## Reference Molecule A
- Canonical SMILES: Nc1ncc(Br)c2c1ncn2[C@@H]1C(F)=C[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4874341
- Molecule type: Unknown
- Molecular weight: 329.13
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 0.91
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Nc1nccc2c1ncn2[C@@H]1C(F)=C[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4853962
- Molecule type: Unknown
- Molecular weight: 250.23
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.19
- LogP: 0.14
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Protein kinase A
- Target name: cAMP-dependent protein kinase (PKA)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCOCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCC1
- Properties:
- ChEMBL ID: CHEMBL103055
- Molecule type: Small molecule
- Molecular weight: 512.61
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.73
- LogP: 3.53
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14500; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]galanin from GalR2 by gamma counting
- Target name: Galanin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1cc(Nc2ccc(OC)c(F)c2)nc(Nc2ccc(OC)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL1922017
- Molecule type: Small molecule
- Molecular weight: 411.48
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 71.54
- LogP: 4.97
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2850; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nc(Nc3ccc(OC)c(F)c3)cc(N3CCCC(C)C3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1922019
- Molecule type: Small molecule
- Molecular weight: 437.52
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 71.54
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(CC(=O)Nc3ccccc3S(N)(=O)=O)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL514556
- Molecule type: Small molecule
- Molecular weight: 388.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.7
- LogP: 1.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 128; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: COc1ccc2c(CC(=O)Nc3cccc(S(N)(=O)=O)c3)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL492022
- Molecule type: Small molecule
- Molecular weight: 388.4
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 128.7
- LogP: 1.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Voltage-dependent anion-selective channel protein 3
- 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 = 7.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 23.32; units nM; pChEMBL 7.63

## 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: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity against TRAFbeta expressed in CHOK1 cells by alkaline phosphatse reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@H](CC(=O)O)C(=O)O)cc2Br)ccc1O
- Properties:
- ChEMBL ID: CHEMBL236498
- Molecule type: Small molecule
- Molecular weight: 559.21
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.16
- LogP: 4.42
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 38; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: CC(C)c1cc(Oc2c(Br)cc(CC(=O)N[C@@H](C(=O)O)C(C)C)cc2Br)ccc1O
- Properties:
- ChEMBL ID: CHEMBL391512
- Molecule type: Small molecule
- Molecular weight: 543.25
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 5.6
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KIT in human Mo7e cells assessed as inhibition of SCF-dependent cell proliferation
- Assay organism: Homo sapiens
- Assay cell type: Mo7e
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3085831
- Molecule type: Small molecule
- Molecular weight: 474.65
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.05
- LogP: 5
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 600; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: COCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3085834
- Molecule type: Small molecule
- Molecular weight: 504.68
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.28
- LogP: 4.63
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for the inhibitory activity against rat kidney Na+, K+-ATPase
- Assay organism: Rattus norvegicus
- Assay tissue: Kidney
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
- Properties:
- ChEMBL ID: CHEMBL97453
- Preferred name: WEDELOLACTONE
- Molecule type: Small molecule
- Molecular weight: 314.25
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.27
- LogP: 2.82
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: COc1cc2oc(=O)c3c4cc(O)c(O)cc4oc3c2cc1O
- Properties:
- ChEMBL ID: CHEMBL99704
- Molecule type: Small molecule
- Molecular weight: 314.25
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 113.27
- LogP: 2.82
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Target name: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2
- Properties:
- ChEMBL ID: CHEMBL2204538
- Preferred name: THPP-1
- Molecule type: Small molecule
- Molecular weight: 464.91
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 94.74
- LogP: 3.06
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.32

## 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 67; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4538591
- Preferred name: BAY-440
- Molecule type: Unknown
- Molecular weight: 574.01
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.17
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity of compound was determined against bacterial translocase
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)N/C=C1/CC(O)C(N2CCC(=O)NC2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL55704
- Molecule type: Small molecule
- Molecular weight: 842.93
- Heavy atoms: 59
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 13
- TPSA: 302.29
- LogP: -0.58
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: NC[C@H]1O[C@@H](O[C@H](CO)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL52916
- Molecule type: Small molecule
- Molecular weight: 405.36
- Heavy atoms: 28
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 209.72
- LogP: -5.06
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at GPR109b assessed as inhibition of forskolin-stimulated cAMP production
- Target name: Hydroxycarboxylic acid receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(c2csc(Cl)c2)OC(C(=O)O)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL221282
- Molecule type: Small molecule
- Molecular weight: 258.68
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 2.18
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1720; units nM; pChEMBL 5.76

## Query Molecule B
- Canonical SMILES: CC1(c2csc(Br)c2)OC(C(=O)O)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL375493
- Molecule type: Small molecule
- Molecular weight: 303.13
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 2.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SERT expressed in HEK cells assessed as reduction of [3H]5-HT uptake preincubated for 10 mins followed by [3H]5-HT addition measured after 10 mins by scintillation counting method
- Assay organism: Homo sapiens
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc([C@@]23CNCC2C3)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4228353
- Molecule type: Small molecule
- Molecular weight: 228.12
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 2.85
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 133; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: c1ccc2cc([C@]34CNCC3C4)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4227573
- Molecule type: Small molecule
- Molecular weight: 209.29
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 2.7
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.08