jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Anticholinergic activity in mouse assessed as mydriasis at 100 mg/kg, po measured after 1 to 24 hrs post dose
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1c(C)c(C)n(CC(N)=O)c1C
- Properties:
- ChEMBL ID: CHEMBL3252120
- Molecule type: Small molecule
- Molecular weight: 180.25
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 48.02
- LogP: 1.21
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## 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: Cc1c(C)n(CC(N)=O)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3252103
- Molecule type: Small molecule
- Molecular weight: 202.26
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 48.02
- LogP: 1.74
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human T47D cells assessed as inhbition of cell growth measured after 48 hrs by CCK-8 method
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CC2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5440773
- Molecular weight: 1016.69
- Heavy atoms: 70
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 211.49
- LogP: 6.16
- Rotatable bonds: 20
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 252.9; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CC1=CC(C)=[N+]2C1=C(c1cccc(-c3nnc(C)nn3)c1)c1c(C)cc(C)n1[B-]2(F)F
- Properties:
- ChEMBL ID: CHEMBL5394958
- Molecular weight: 418.26
- Heavy atoms: 31
- Hydrogen bond acceptors: 4
- TPSA: 59.5
- LogP: 4.09
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Host cell factor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1414.29; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth inhibition of human OVCAR3 cells at 10'-5 M incubated for 48 hrs by sulforhodamine B assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: OVCAR-3
- Target name: OVCAR-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1nc2ccc(Br)cc2cc1Cn1nnc(Cc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4104451
- Molecule type: Small molecule
- Molecular weight: 414.69
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.49
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.47

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Clc1nc2ccc(Br)cc2cc1Cn1nnnc1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4062260
- Molecule type: Small molecule
- Molecular weight: 414.69
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.49
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human LOK at 10 uM relative to control
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase 10
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL450519
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 88.99
- LogP: 2.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.68

## 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: CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/Nc1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL514409
- Preferred name: HESPERADIN
- Molecule type: Small molecule
- Molecular weight: 516.67
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 90.54
- LogP: 5.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
- Target name: Proto-oncogene Wnt-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccnc(N2CCCCC2)c1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
- Properties:
- ChEMBL ID: CHEMBL5742185
- Molecular weight: 495.63
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.04
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 152; units nM; pChEMBL 6.82; comment 912144

## Query Molecule B
- Canonical SMILES: O=C(NC1CCC(F)(F)CC1)c1n[nH]c2ccc(-c3cccnc3)cc12
- Properties:
- ChEMBL ID: CHEMBL5976563
- Molecular weight: 356.38
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.67
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as reduction in cell viability after 48 hrs under hypoxic conditions by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)c2ccc(F)cc2)c(OC(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4282489
- Molecule type: Small molecule
- Molecular weight: 477.4
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 158.7
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58600; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1cc(NC(=O)Nc2ccc3c(c2)OCO3)c(O)c([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL4283699
- Molecule type: Small molecule
- Molecular weight: 396.34
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 183.12
- LogP: 1.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rat ROMK2 expressed in HEK293 cells at -75 mV holding potential by whole cell patch clamp method
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: ATP-sensitive inward rectifier potassium channel 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1
- Properties:
- ChEMBL ID: CHEMBL4161489
- Molecule type: Small molecule
- Molecular weight: 452.5
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 132.01
- LogP: 2.51
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.44

## 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: COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4159883
- Molecule type: Small molecule
- Molecular weight: 449.92
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.21
- LogP: 2.77
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## 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: Cytotoxicity against human PC3 cells after 72 hrs by MTT 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=S(=O)(c1ccccc1)c1nc2ccccc2nc1N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3221627
- Molecule type: Small molecule
- Molecular weight: 353.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.16
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26940; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(F)cc1)c1nc2ccccc2nc1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3221625
- Molecule type: Small molecule
- Molecular weight: 373.41
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 72.39
- LogP: 2.44
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human His10-tagged P-gp ATPase activity expressed in BHK cells assessed as verapamil-induced inorganic phosphate release incubated for 15 mins prior to verapamil addition by spectrophotometric analysis
- Assay organism: Homo sapiens
- Assay cell type: BHK
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(C)(C)c2cc3c(-c4ccc(C(=S)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21.F[P-](F)(F)(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2205793
- Molecule type: Small molecule
- Molecular weight: 691.81
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 9.49
- LogP: 10.43
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CN1CCC(C)(C)c2cc3c(-c4ccc(C(=O)N5CCCCC5)s4)c4ccc(=[N+](C)C)cc-4sc3cc21.F[P-](F)(F)(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2205792
- Molecule type: Small molecule
- Molecular weight: 675.75
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 26.56
- LogP: 9.89
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human K562 cells at 5 uM after 30 mins by UV-Vis spectrophotometry analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCNc1c2c(c(NCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL472033
- Molecule type: Small molecule
- Molecular weight: 464.56
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 182
- LogP: 1.47
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.08

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: Cl.Cl.NCCNc1c2c(c(NCCN)c3n[se]nc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL5562616
- Molecular weight: 502.26
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 136.02
- LogP: 1.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
- Assay organism: Enterobacter cloacae
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Enterobacter cloacae

## Reference Molecule A
- Canonical SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL268919
- Molecule type: Small molecule
- Molecular weight: 423.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 147.18
- LogP: -4.58
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5900; units nM; pChEMBL 5.23

## Query Molecule B
- Canonical SMILES: CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccc3)[C@H]2S(=O)(=O)C1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL268860
- Molecule type: Small molecule
- Molecular weight: 399.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 120.88
- LogP: -3.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SERCA3 in human platelet microsomes by enzyme-coupled method
- Assay organism: Homo sapiens
- Target name: Sarcoplasmic/endoplasmic reticulum calcium ATPase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
- Properties:
- ChEMBL ID: CHEMBL410063
- Preferred name: PAXILLINE
- Molecule type: Small molecule
- Molecular weight: 435.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.55
- LogP: 3.96
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug mobility
- Label type: binary
- Binary semantics: activity
- Assay description: Phloem mobility in Ricinus communis (castor bean) seedlings phloem sap assessed as drug level at 200 uM measured 8 hr post dose by DiBAC4 indicator based flow cytometry
- Assay organism: Ricinus communis
- Target name: Phloem
- Target type: TISSUE
- Target organism: Ricinus communis

## Reference Molecule A
- Canonical SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c1[S+]([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2228802
- Molecule type: Small molecule
- Molecular weight: 680.37
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 197.56
- LogP: 1.87
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.18

## 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 Drug mobility; comment Active

## Query Molecule B
- Canonical SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL101326
- Preferred name: FIPRONIL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 437.15
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.69
- LogP: 4.28
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0