jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of monocytic differentiation in human HL60 cells assessed as increase in CD14-FITC positive cells at 30 uM after 6 days by flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(-c2noc(CSc3nnc(-c4ccncc4)o3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4545000
- Molecule type: Unknown
- Molecular weight: 337.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 90.73
- LogP: 3.47
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## 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: C=CCOC(=O)c1cc(-c2ccc(/C=C3/NC(=S)NC3=O)o2)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4568120
- Molecule type: Unknown
- Molecular weight: 388.83
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.57
- LogP: 3.29
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HepG2 cells assessed as cell viability upto 10 uM incubated for 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cnc2c(Sc3ccc(Br)cc3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5419057
- Molecular weight: 472.17
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 124.73
- LogP: -3.94
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## 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)Oc1cccc(Sc2c[nH]c3c(=O)[nH]cnc23)c1/C=C/P(=O)([O-])[O-].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5434022
- Molecular weight: 451.35
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 133.96
- LogP: -3.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human cloned adrenergic alpha-1B receptor by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL210578
- Molecule type: Small molecule
- Molecular weight: 401.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 42.7; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL150161
- Molecule type: Small molecule
- Molecular weight: 361.84
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate at 200 uM by UV-Vis spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Alpha-amylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(C(=O)Cn2cnc3ccccc32)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL1514322
- Molecule type: Small molecule
- Molecular weight: 296.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.35
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.73

## 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: CC1=NN(c2ccccc2)C(=O)/C1=C(/NNC(=O)c1ccccc1O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3618479
- Molecule type: Small molecule
- Molecular weight: 412.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.03
- LogP: 3.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against class A Beta-lactamase TEM isolated from Enterobacter coli
- Assay organism: Enterobacter cloacae
- Target name: Beta-lactamase TEM
- Target type: SINGLE PROTEIN
- Target organism: Enterobacter cloacae

## Reference Molecule A
- Canonical SMILES: O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL68217
- Molecule type: Small molecule
- Molecular weight: 292.34
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.24
- LogP: 2.64
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
- Properties:
- ChEMBL ID: CHEMBL69612
- Molecule type: Small molecule
- Molecular weight: 282.3
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.38
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity in STZ-induced mouse model of Alzheimer's disease assessed as reduction in TBARS level in brain at 30 mg/kg, ip treated from 3 to 12 days starting from 3 days post initial STZ stimulation and measured on day 17 by spectrophotometric method
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(S(=O)(=O)Nc2ccccc2O)c(C(C)C)cc1O
- Properties:
- ChEMBL ID: CHEMBL4800270
- Molecule type: Unknown
- Molecular weight: 321.4
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.63
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.75

## 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: Cc1cc(S(=O)(=O)N2CCOCC2)c(C(C)C)cc1O
- Properties:
- ChEMBL ID: CHEMBL4785620
- Molecule type: Unknown
- Molecular weight: 299.39
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.84
- LogP: 1.84
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Protac activity at CRBN/CK1alpha (unknown origin) transfected in HEK293T cells incubated for 24 hrs by flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Cereblon/Casein kinase I alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)OCC(C(=O)Nc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)=C2
- Properties:
- ChEMBL ID: CHEMBL5441130
- Molecular weight: 447.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 1.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: O=C1CCC(N2Cc3cc(NC(=O)C4=Cc5cc(Br)cc(Br)c5OC4)ccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5424205
- Molecular weight: 575.21
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.39
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC=C(c2nsnc2OCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
- Properties:
- ChEMBL ID: CHEMBL143469
- Molecule type: Small molecule
- Molecular weight: 518.75
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 76.5
- LogP: 5.02
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.98; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CN1CCC=C(c2nsnc2OCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL3354070
- Molecule type: Small molecule
- Molecular weight: 621.94
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 61.8
- LogP: 7.62
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans at 100 ug/disk after 24 hrs by agar plate diffusion assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: C/C=C/c1oc2c(OC)c(O)n(O)c2c(=O)c1O
- Properties:
- ChEMBL ID: CHEMBL463362
- Preferred name: PYRANONIGRIN B
- Molecule type: Small molecule
- Molecular weight: 253.21
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.06
- LogP: 1.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## 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: C/C=C/c1oc2c(O)c(OC)n(O)c2c(=O)c1O
- Properties:
- ChEMBL ID: CHEMBL512228
- Preferred name: PYRANONIGRIN C
- Molecule type: Small molecule
- Molecular weight: 253.21
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 105.06
- LogP: 1.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki(app)
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Trypanosoma cruzi dihydroorotate dehydrogenase by isothermal titration calorimetry
- Assay organism: Trypanosoma cruzi
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)c2nn[nH]c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL219341
- Molecule type: Small molecule
- Molecular weight: 153.1
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.29
- LogP: -1.67
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## 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 Ki(app); comment Not Active

## Query Molecule B
- Canonical SMILES: Oc1nc(O)c2nc(O)[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL792
- Preferred name: URIC ACID
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 168.11
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.15
- LogP: -0.53
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against MMP16
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-16
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
- Properties:
- ChEMBL ID: CHEMBL19611
- Preferred name: ILOMASTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 388.47
- Heavy atoms: 28
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 123.32
- LogP: 1.5
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CCC(CC(=O)O)C(=O)c1ccc(C#Cc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL202875
- Molecule type: Small molecule
- Molecular weight: 306.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 3.77
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against Leishmania donovani promastigotes MHOM/SD/62/1S assessed as inhibition of cell growth measured after 48 hrs by resazurin dye based assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1ccc(OS(=O)(=O)c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5565124
- Molecular weight: 416.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 154
- LogP: 2.11
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])c1ccc(/C=N\NS(=O)(=O)c2ccc(-c3ccccc3)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL5563463
- Molecular weight: 371.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.81
- LogP: 3.17
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CDC25C
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)C=C([S@@+]([O-])c2ccc(C)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL5289897
- Molecular weight: 276.31
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 66.43
- LogP: 1.67
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5720; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1578997
- Molecule type: Small molecule
- Molecular weight: 327.72
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 83.47
- LogP: 3.33
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PI3Kbeta by AlphaScreen assay
- 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: Cc1nc(N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1
- Properties:
- ChEMBL ID: CHEMBL1615183
- Molecule type: Small molecule
- Molecular weight: 307.32
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 123.22
- LogP: 1.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.52

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 875; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Cc1nc(N)nc(-c2c(Nc3cc[nH]n3)nc3ccccn23)n1
- Properties:
- ChEMBL ID: CHEMBL2172637
- Molecule type: Small molecule
- Molecular weight: 307.32
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.7
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human cloned histamine H1 receptor by radioligand binding assay
- Assay organism: Homo sapiens
- Target name: Histamine H1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL150161
- Molecule type: Small molecule
- Molecular weight: 361.84
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.04
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1467; units nM; pChEMBL 5.83
- type Ki; relation =; value 259.6; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: O=C(CCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL210578
- Molecule type: Small molecule
- Molecular weight: 401.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.06
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PKD1 after 10 mins by radiometric assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase D1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCCCSc2c1sc1ccc(O)cc21
- Properties:
- ChEMBL ID: CHEMBL1672573
- Molecule type: Small molecule
- Molecular weight: 265.36
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.33
- LogP: 2.83
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.77

## 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 111; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: COc1ccc2sc3c(c2c1)SCCNC3=O
- Properties:
- ChEMBL ID: CHEMBL319170
- Molecule type: Small molecule
- Molecular weight: 265.36
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 38.33
- LogP: 2.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.08