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: ADPGlo Assay: A kinase selectivity panel which measures autophosphorylation using the ADP-Glo Kinase Assay (Promega, V9101) was set-up for wild-type ALK2 (aa172-499) and ALK3 (aa198-525). The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 6 ul. Dose-response curves were generated by incubating 10 nM of each kinase in 50 mM Hepes pH 7.5, 0.02% Tween 20, 0.02% BSA, 1 mM DTT, 10 μm Na3VO4, 10 mM ß-Glycerolphosphate, 1 mM MgCl2, 12 mM MnCl2 and 15 μm ATP for 60 min at 32° C. in the presence or absence of compound diluted in DMSO. The amount of generated ADP is a measure of kinase activity and is quantified using the ADP-Glo Kinase Assay (Promega) according to manufacturer's instructions. ADP is converted to ATP by adding 3 ul of ADP-Glo Reagent and incubation at 32° C. for 60 min. ATP is subsequently converted into a bioluminescent signal by adding 6 ul luciferase assay reagents (Kinase detection buffer+Kinase Detection Substrate (Promega)) and further incubation at 32° C. for 60 min. For the measurement of luminescence a PHERAstar Multilabel Reader was used at a measurement interval time of 0.1 second (optical module for luminescence measurements in the 230 nm to 750 nm wavelength range).
- Target name: Activin receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)C12CC(NC(=O)c3cc(-c4ccc([C@@]56C[C@@H]5CN(C5CCOCC5)C6)cc4)cnc3N)(C1)C2
- Properties:
- ChEMBL ID: CHEMBL5910427
- Molecular weight: 502.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.71
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.56

## 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 IC50; relation =; value 100; units nM; pChEMBL 7; comment 1009358

## Query Molecule B
- Canonical SMILES: Nc1ncc(-c2ccc([C@]34C[C@H]3CN(CCCN3CCOCC3)C4)cc2)cc1C(=O)N[C@H]1CC[C@H](O)CC1
- Properties:
- ChEMBL ID: CHEMBL5788610
- Molecular weight: 519.69
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.95
- LogP: 2.66
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Herbicidal activity against Convolvulus arvensis assessed as diameter of leaf necrosis at 50 ug/ml measured after 2 days post compound treatment by leaf puncture assay
- Assay organism: Convolvulus arvensis
- Target name: Convolvulus arvensis
- Target type: ORGANISM
- Target organism: Convolvulus arvensis

## Reference Molecule A
- Canonical SMILES: CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(CO)=C\C[C@H]32)O1
- Properties:
- ChEMBL ID: CHEMBL469706
- Preferred name: OPHIOBOLIN I
- Molecule type: Small molecule
- Molecular weight: 384.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.01
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.72
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=C[C@H]1C[C@H](C)[C@]2(CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4/C(C=O)=C\C[C@H]32)O1
- Properties:
- ChEMBL ID: CHEMBL2393053
- Preferred name: 3-ANHYDRO-6-EPI-OPHIOBOLIN A
- Molecule type: Small molecule
- Molecular weight: 382.54
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 5.21
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Phototoxicity in 3.75 J/cm'2 UV-A irradiated human Jurkat cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1[nH]c(C)c2c1CCc1cc(S(=O)(=O)c3ccccc3)c(=O)n(C)c1-2
- Properties:
- ChEMBL ID: CHEMBL2181071
- Molecule type: Small molecule
- Molecular weight: 426.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.23
- LogP: 2.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12500; units nM; pChEMBL 4.9

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1c2c(c(C)n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
- Properties:
- ChEMBL ID: CHEMBL2181062
- Molecule type: Small molecule
- Molecular weight: 502.59
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.23
- LogP: 4.31
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SNU638 cells after 3 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SNU-638
- Target name: SNU-638
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/Nc2ccc(F)cc2/C1=N/O
- Properties:
- ChEMBL ID: CHEMBL1087073
- Molecule type: Small molecule
- Molecular weight: 340.27
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.86
- LogP: 2.7
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 940; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)C(=N/O)/C(=C1/C(=O)Nc3ccc(F)cc31)N2
- Properties:
- ChEMBL ID: CHEMBL1099039
- Molecule type: Small molecule
- Molecular weight: 325.3
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.95
- LogP: 2.8
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania chagasi MCAN/BR/99/JP15 promastigotes after 72 hrs by cell counting using Neubauer chamber
- Assay organism: Leishmania chagasi
- Target name: Leishmania chagasi
- Target type: ORGANISM
- Target organism: Leishmania chagasi

## Reference Molecule A
- Canonical SMILES: C=C(CCC(=O)Oc1ccccc1C(=O)OC)C(=O)Oc1ccccc1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL1808298
- Molecule type: Small molecule
- Molecular weight: 412.39
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.2
- LogP: 3.11
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49080; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: C=C(C(=O)Oc1ccccc1C(=O)OC)C(O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL1808293
- Molecule type: Small molecule
- Molecular weight: 313.31
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.72
- LogP: 2.06
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against adeno 2 virus in HeLa cells.
- Assay organism: Human adenovirus 2
- Assay cell type: HeLa
- Target name: Human adenovirus 2
- Target type: ORGANISM
- Target organism: Human adenovirus 2

## Reference Molecule A
- Canonical SMILES: Nc1ccnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL609359
- Molecule type: Small molecule
- Molecular weight: 266.26
- Heavy atoms: 19
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.65
- LogP: -1.38
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## 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: OC[C@H]1O[C@@H](n2ncc3cccnc32)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3143651
- Molecule type: Small molecule
- Molecular weight: 235.24
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.4
- LogP: 0.07
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human PC3 cells assessed as effect on cell growth at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4646792
- Molecule type: Unknown
- Molecular weight: 522.26
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 6.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)[C@@H]2C/C(=C\N(C)C)C(=O)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL4649256
- Molecule type: Unknown
- Molecular weight: 289.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 0.97
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity against mouse MC1R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
- Assay organism: Mus musculus
- Assay cell type: HEK293
- Target name: Melanocyte-stimulating hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5421386
- Molecular weight: 799.71
- Heavy atoms: 50
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 247.41
- LogP: 0.68
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5403689
- Molecular weight: 785.69
- Heavy atoms: 49
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 247.41
- LogP: 0.29
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on GFP-fused Fyn (unknown origin) transfected in human AD293 cells assessed as induction of Fyn mislocalization at 5 uM by laser confocal microscopic analysis
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase Fyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL240860
- Preferred name: CYSMETHYNIL
- Molecule type: Small molecule
- Molecular weight: 376.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 48.02
- LogP: 6.01
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## 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: CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4443226
- Molecule type: Unknown
- Molecular weight: 423.6
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 5.71
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: T/C
- Label type: binary
- Binary semantics: toxic
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCNc1ncc(C)c2c1c1cnccc1n2CC
- Properties:
- ChEMBL ID: CHEMBL415899
- Molecule type: Small molecule
- Molecular weight: 339.49
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.98
- LogP: 4.06
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type T/C; comment Toxic

## Query Molecule B
- Canonical SMILES: NP(=O)(OCCC(=O)c1ccccc1)N(CCCl)CCCl
- Properties:
- ChEMBL ID: CHEMBL162446
- Molecule type: Small molecule
- Molecular weight: 353.19
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 72.63
- LogP: 3.12
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Aspergillus niger MSCL 324 at 5 mg/ml after 48 hrs by agar dish diffusion method
- Assay organism: Aspergillus niger
- Target name: Aspergillus niger
- Target type: ORGANISM
- Target organism: Aspergillus niger

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOCCc1scnc1C
- Properties:
- ChEMBL ID: CHEMBL3754140
- Molecule type: Small molecule
- Molecular weight: 395.7
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 22.12
- LogP: 8.27
- Rotatable bonds: 20
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.21

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCOCCc1sc[n+](C)c1C.[I-]
- Properties:
- ChEMBL ID: CHEMBL3754589
- Molecule type: Small molecule
- Molecular weight: 383.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 13.11
- LogP: 0.41
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3K-beta (unknown origin) after 40 mins by ADP-Glo luminescent kinase assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL573339
- Preferred name: PI-103
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.51
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCN(CC#Cc2ccnc3ccc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL3765587
- Molecule type: Small molecule
- Molecular weight: 621.67
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 113.96
- LogP: 4.51
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of P-gp expressed in MDCK2-MDR1 cells by calcein AM accumulation assay
- Assay cell type: MDCK-II
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(-c2cc(-c3ccc(C(=S)N4CCCCC4)s3)cc(C(C)(C)C)[s+]2)cc1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL2087774
- Molecule type: Small molecule
- Molecular weight: 517.23
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(-c2cc(-c3ccc(C(=O)N4CCCCC4)s3)cc(C(C)(C)C)[s+]2)cc1.F[P-](F)(F)(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2087784
- Molecule type: Small molecule
- Molecular weight: 610.67
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 23.55
- LogP: 10.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat bone marrow myeloperoxidase using H2O2 as substrate after 20 mins by TMB based method
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cc(Br)ccc1O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL199405
- Molecule type: Small molecule
- Molecular weight: 320.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.58
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: NNC(=O)c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL64
- Preferred name: ISONIAZID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 137.14
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: -0.31
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity for human 5-hydroxytryptamine 1B receptor
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(n2ccc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL361303
- Molecule type: Small molecule
- Molecular weight: 351.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.27
- LogP: 4.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL101690
- Molecule type: Small molecule
- Molecular weight: 351.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 48.13
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.62