jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rice alpha-glucosidase using 10 mM p-nitrophenyl-alpha-D-glucopyranoside as substrate
- Assay organism: Oryza sativa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL1561
- Preferred name: MIGLITOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 207.23
- Heavy atoms: 14
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 104.39
- LogP: -3.26
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL311226
- Preferred name: CASTANOSPERMINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 189.21
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.16
- LogP: -2.48
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse C2C12 cells assessed as reduction in cell viability at up to 40 uM
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: C2C12
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)O2
- Properties:
- ChEMBL ID: CHEMBL5089591
- Molecule type: Unknown
- Molecular weight: 460.53
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.89
- LogP: 3.27
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.5

## 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: CCC(=O)OC1Oc2ccccc2C[C@@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL5092503
- Molecule type: Unknown
- Molecular weight: 494.59
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.21
- LogP: 1.95
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of rat liver microsomal Acyl coenzyme A:cholesterol acyltransferase
- Assay organism: Rattus norvegicus
- Target name: Sterol O-acyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C(=O)c1ccc(C#N)cc1)C1N(C)C(c2ccc(C#N)cc2)=NC1(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL353166
- Molecule type: Small molecule
- Molecular weight: 479.38
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.49
- LogP: 4.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CN(C(=O)c1ccc(C#N)cc1)[C@H]1N(C)C(c2ccc(C#N)cc2)=NC1(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL368731
- Molecule type: Small molecule
- Molecular weight: 479.38
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.49
- LogP: 4.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Mutagenicity in Drosophila melanogaster somatic cells assessed as frequency of clone formation in ST crosses at 0.25 to 1 mM by SMART assay
- Assay organism: Drosophila melanogaster
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)(C(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
- Properties:
- ChEMBL ID: CHEMBL4582282
- Molecule type: Unknown
- Molecular weight: 466.93
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.13
- LogP: 4.21
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## 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: CC(C)(C(=O)N1CCN(Cc2cccc(Cl)c2)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
- Properties:
- ChEMBL ID: CHEMBL4567241
- Molecule type: Unknown
- Molecular weight: 489.95
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.58
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKCbeta in mouse B cells assessed as reduction in IgM-stimulated cell proliferation
- Assay organism: Mus musculus
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL4077967
- Molecule type: Small molecule
- Molecular weight: 443.93
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.34
- LogP: 4.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 296; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL565612
- Preferred name: SOTRASTAURIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 438.49
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.22
- LogP: 2.43
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 6.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Candida glabrata by CLSI method
- Assay organism: Nakaseomyces glabratus
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccccc2)n1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3259957
- Molecule type: Protein
- Molecular weight: 657.78
- Heavy atoms: 47
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 9
- TPSA: 275.31
- LogP: 0.18
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.05

## 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: COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c(-c2ccc(C)cc2)n1)NC(=O)[C@@H](N)CCCNC(=N)N
- Properties:
- ChEMBL ID: CHEMBL3260307
- Molecule type: Protein
- Molecular weight: 571.69
- Heavy atoms: 41
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 8
- TPSA: 263
- LogP: -1.08
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: C-C chemokine receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)nc(C(F)(F)F)nc3C)CC2)CC1
- Properties:
- ChEMBL ID: CHEMBL140552
- Molecule type: Small molecule
- Molecular weight: 610.52
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.92
- LogP: 6.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.2; units nM; pChEMBL 8.49
- type Ki; relation =; value 3.2; units nM; pChEMBL 8.49

## Query Molecule B
- Canonical SMILES: C[C@H]1CN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CCN1[C@@H](C)c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL325276
- Molecule type: Small molecule
- Molecular weight: 523.04
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.81
- LogP: 5.7
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HUVEC cells assessed as reduction in cell growth incubated for 72 hrs by Cell titer-blue assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
- Properties:
- ChEMBL ID: CHEMBL5192865
- Molecular weight: 418.37
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 2.72
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3900; units nM; pChEMBL 5.41

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO
- Properties:
- ChEMBL ID: CHEMBL3693786
- Preferred name: CITARINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 467.96
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.45
- LogP: 4.79
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: LCMS Assay: The MGAT enzyme reactions were performed in Corning FALCON® 96-well Polypropylene plates, in a total volume of 60 μL of 50 mM Potassium Phosphate buffer pH 7.4, containing a final concentration of 100 μM 2-oleoylglycerol, 15 μM oleoyl-Coenzyme A and 0 μg/μL Human or Mouse MGAT-2 or 0 μg/μL Rat recombinant MGAT-2 membranes expressed in Sf9 cells. Assay plates were run through a fully automated robotics system and shaken for 5 seconds every minute for a total 10 minutes. The reactions were then quenched with 120 μL of ice cold methanol containing 1 μg/mL 1,2-distearoyl-rac-glycerol as the internal standard. Plates were shaken for 2 minutes and spun down to remove protein precipitation. After the spin, samples were transferred to LC/MS compatible PCR plates. For LC/MS analysis, a ThermoFisher Surveyor pump, utilizing a Waters Symmetry C8, 50×2.1 mm column, was used for the chromatography of enzyme products. The buffer system consists of 0.1% formic acid in water with a mobile phase consisting 0.1% formic acid in methanol. The shallow gradient is 90-100% mobile phase in 0.2 min with a total run time of 2.3 min. The first 0.5 minutes of each injection was diverted to waste to eliminate the presence of Phosphate buffer in the enzymatic reaction. The column was run at 0.6 mL/min and a temperature of 65° C. Mass spectrometry analysis of the samples was performed on a ThermoFisher Quantum Triple quad utilizing APCI (+) as the mode of ionization.
- Target name: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@]1(c2ccc(OCCCC(F)(F)F)cc2)CC(c2ccn(CC3CC3)n2)=C(C(=O)NS(=O)(=O)C2CC2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3971290
- Molecule type: Small molecule
- Molecular weight: 580.63
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.39
- LogP: 3.81
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34; units nM; pChEMBL 7.47; comment 710664

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL3975920
- Molecule type: Small molecule
- Molecular weight: 650.61
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 101.57
- LogP: 5.98
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Effect on nonphosphorylated ERK1/ERK2 level in human doxorubicin-resistant HepG2 cells expressing p-gp at 25 uM by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
- Properties:
- ChEMBL ID: CHEMBL227075
- Preferred name: DIHYDROTANSHINONE I
- Molecule type: Small molecule
- Molecular weight: 278.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.29
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.69

## 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: CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C
- Properties:
- ChEMBL ID: CHEMBL45830
- Preferred name: MILTIRONE
- Molecule type: Small molecule
- Molecular weight: 282.38
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.11
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## 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: Antileishmanial activity against promastigote forms of Leishmania amazonensis MHOM/BR/75/Josefa after 72 hrs by haemocytometry
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: CCCCNC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(OC)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4245418
- Molecule type: Small molecule
- Molecular weight: 373.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 4.92
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.47

## 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 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4250194
- Molecule type: Small molecule
- Molecular weight: 407.47
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.01
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC-3 cells assessed as inhibition of cell growth measured 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: C=CC(=O)Nc1cccc(Nc2cc(C(F)(F)F)nc(SCc3cccc(OC)c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5075740
- Molecule type: Unknown
- Molecular weight: 460.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 76.14
- LogP: 5.66
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11530; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1ccc(CSc2nc(Nc3ccc(Cl)cc3Cl)cc(C(F)(F)F)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5080549
- Molecule type: Unknown
- Molecular weight: 498.28
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.81
- LogP: 7.86
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human V1a receptor transfected in HEK293 cells upto 10 uM incubated for 1 hr by IP-one HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Vasopressin V1a receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N/c3ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5407006
- Molecular weight: 1224.4
- Heavy atoms: 86
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 18
- TPSA: 497.44
- LogP: -2.05
- Rotatable bonds: 23
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.01

## 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: NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCc2ccc(/N=N/c3ccc(C(=O)NCC(N)=O)cc3)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL5409525
- Molecular weight: 1068.21
- Heavy atoms: 75
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 16
- TPSA: 403.94
- LogP: -0.59
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum
- Assay organism: Plasmodium falciparum
- Target name: Plasmepsin II
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccccc2)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL365935
- Molecule type: Small molecule
- Molecular weight: 656.7
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 159.85
- LogP: 3.36
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 48; units nM; pChEMBL 7.32

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(-c2ccsc2)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL370086
- Molecule type: Small molecule
- Molecular weight: 580.75
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 129.65
- LogP: 3.93
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.89