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: In vitro antiviral activity against YS and OKA strain of thymidine kinase (+ve) versilla zosta virus; Inactive
- Assay organism: Human alphaherpesvirus 3
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=O)n(C2SC(O)C(O)C2O)cc1Br
- Properties:
- ChEMBL ID: CHEMBL417659
- Molecule type: Small molecule
- Molecular weight: 325.14
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.55
- LogP: -1.42
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## 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: O=c1[nH]c(=O)n(C2SC(O)C(O)C2O)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL286251
- Molecule type: Small molecule
- Molecular weight: 280.69
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 115.55
- LogP: -1.52
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: Syk activity was measured using KinEASE (Cisbio), a time-resolved fluorescence resonance energy transfer (TR-FRET) immunoassay. In this assay, Syk-catalyzes the phosporylation of a XL665-labeled peptide substrate. Europium conjugated phospho-tyrosine specific antibody binds the resulting phosphorylated peptide. Formation of phosphorylated peptide is quantified by TR-FRET with Europium as the donor and XL665 the acceptor in a 2-step endpoint assay. In brief, test compounds serially diluted in DMSO were delivered into Corning white, low volume, non-binding 384 well plates using the Echo 550 acoustic liquid dispenser (Labcyte®). Syk enzyme and substrates were dispensed into assay plates using a Multi-Flo (Bio-Tek Instruments). The standard 5 μL reaction mixture contained 20 μM ATP, 1 μM biotinylated peptide, 0.01 nM of Syk in reaction buffer (50 mM Hepes, pH 7, 0.02% NaN3, 0.1% BSA, 0.1 mM Orthovanadate, 5 mM MgCl2, 1 mM DTT, 0.03% NP-40). After 30 minutes of incubation at room temperature, 5 μL of Stop and Detect Solution (1:200 Europium Cryptate labeled anti-phosphorylated peptide antibody solution and 125 nM strepavidin-XL665 Tracer in a 50 mM Hepes pH 7 detection buffer containing sufficient EDTA) was added. The plate was then further incubated for 120 minutes at room temperature and read using an Envision 2103 Multilabeled reader (PerkinElmer) with excitation/emission/FRET emission at 340 nm/615 nm/665 nm, respectively. Fluorescence intensities at 615 nm and 665 nm emission wavelengths were expressed as a ratio (665 nm/615 nm).
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase SYK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(-c2cncc(N)n2)nc(Nc2ccc(N3CCN(C4COC4)CC3)cc2)c2nccn12
- Properties:
- ChEMBL ID: CHEMBL3929647
- Molecule type: Small molecule
- Molecular weight: 457.54
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 109.73
- LogP: 2.34
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36; comment 767293

## Query Molecule B
- Canonical SMILES: Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCO[C@@H](CO)C4)cc3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL3953841
- Molecule type: Small molecule
- Molecular weight: 418.46
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 126.72
- LogP: 1.71
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
- Assay organism: Nakaseomyces glabratus
- Target name: Carbonic anhydrase
- Target type: SINGLE PROTEIN
- Target organism: Candida glabrata CBS 138

## Reference Molecule A
- Canonical SMILES: OB1OCc2ccc(NC(=S)NCc3ccco3)cc21
- Properties:
- ChEMBL ID: CHEMBL4166184
- Molecule type: Small molecule
- Molecular weight: 288.14
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 66.66
- LogP: 0.98
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 229; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: OB1OCc2ccc(NC(=S)NCCc3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL4166580
- Molecule type: Small molecule
- Molecular weight: 312.2
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 53.52
- LogP: 1.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human Ishikawa cells assessed as suppression of proliferation at 10 uM after 48 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: Ishikawa
- Target name: Ishikawa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)[C@@H]1[C@@H](CC2)[C@@H]2CC[C@H](OC)[C@@]2(C)C[C@H]1OC(=O)c1ccc(NC(=O)CN(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4169285
- Molecule type: Small molecule
- Molecular weight: 550.7
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 86.33
- LogP: 4.91
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)[C@@H]1[C@@H](CC2)[C@@H]2CC[C@H](OC)[C@@]2(C)C[C@H]1OC(=O)c1ccc(NC(=O)CN2CCN(C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4172673
- Molecule type: Small molecule
- Molecular weight: 605.78
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 89.57
- LogP: 4.6
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli UTI89 with kanamycin cassette inserted in chromosome in C3H/HeN mouse chronic cystitis model assessed as decrease in bacterial burden in urinary bladder at 25 mg/kg, po administered 14 days post infection measured at 12 hrs post dose relative to control
- Assay organism: Escherichia coli
- Assay tissue: Urinary bladder
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL3937963
- Molecule type: Small molecule
- Molecular weight: 571.58
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 11
- TPSA: 152.76
- LogP: 2.48
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.35

## 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: CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL2058204
- Molecule type: Small molecule
- Molecular weight: 460.48
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 157.58
- LogP: -0.44
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LMM3 cell proliferation (derived from the BALB/c transplantable mammary adenocarcinoma MM3) in human
- Assay organism: Homo sapiens
- Assay cell type: LMM3
- Target name: LMM3 cell line
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nccc(-c2c[nH]c3cc(Br)c(Br)cc23)n1
- Properties:
- ChEMBL ID: CHEMBL296271
- Molecule type: Small molecule
- Molecular weight: 368.03
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 3.73
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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 IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: Nc1nccc(-c2c[nH]c3cc(Br)ccc23)n1
- Properties:
- ChEMBL ID: CHEMBL46440
- Preferred name: MERIDIANIN D
- Molecule type: Small molecule
- Molecular weight: 289.14
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.59
- LogP: 2.97
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]deltorphin 2 from delta opioid receptor in Wistar rat brain after 45 mins
- Assay organism: Rattus norvegicus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL399796
- Molecule type: Small molecule
- Molecular weight: 543.62
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 167.85
- LogP: 0.54
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.78; units nM; pChEMBL 9.11

## Query Molecule B
- Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1Cc2ccccc2C[C@@]2(CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL401143
- Molecule type: Small molecule
- Molecular weight: 583.69
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 159.06
- LogP: 1.42
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against human NCI-H460 cells xenografted in nude mouse assessed as induction of tumor cell death by measuring increase in cleaved caspase-3 expression at 5 mg/kg, ip administered daily by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4641095
- Molecule type: Unknown
- Molecular weight: 838.55
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.08
- LogP: 4.45
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.11

## 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: Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4632612
- Molecule type: Unknown
- Molecular weight: 894.66
- Heavy atoms: 51
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.08
- LogP: 6.01
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Vesicular stomatitis virus infected in human HeLa cells assessed as reduction in virus-induced cytopathogenicity
- Assay organism: Vesicular stomatitis virus
- Assay cell type: HeLa
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: CCCCc1nc(N)[nH]c(=O)c1Br
- Properties:
- ChEMBL ID: CHEMBL2420189
- Molecule type: Small molecule
- Molecular weight: 246.11
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.77
- LogP: 1.46
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DENV2 NS2B-NS3 protease using Boc-Gly-Arg-Arg-7-amino-4-methylcoumarin as substrate incubated for 10 mins by fluorometric assay
- Assay organism: dengue virus type 2
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: dengue virus type 2

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2cc(O)c(O)cc2s1)c1ccccc1Oc1ccc2cc(O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4440832
- Molecule type: Unknown
- Molecular weight: 444.47
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 111.91
- LogP: 5.61
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2sc(NC(=O)c3ccccc3Sc3ccc(C(F)(F)F)cc3)nc2cc1O
- Properties:
- ChEMBL ID: CHEMBL4450411
- Molecule type: Unknown
- Molecular weight: 490.48
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 99.52
- LogP: 6.12
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Pharmacology Assay: In one embodiment, the compounds provided herein were assayed for their ability to inhibit human PDE-10A. In one embodiment, the activities of the compounds were determined using the Molecular Devices IMAP PDE Fluorescence Polarization assay using recombinant human PDE-10 enzyme expressed in a baculoviral system. Briefly, 10 μL of a compound (0.2 nM-20 μM) was added to either a 96-well half area black plate or a 384-well black plate along with 10 μL of Fluorescein-labeled cAMP/cGMP substrate as per manufacturer's instructions and 10 μL of PDE enzyme (activity 0.1 U). Following a 40-minute incubation at 37° C., 60 μL of IMAP binding reagent was added. The plate was then read on a Perkin Elmer Victor (480-535 nm). The data was analyzed using Prism Software (GraphPad Inc, San Diego, Calif.).In one embodiment, the compounds provided herein were run through a whole cell PDE-10 assay to assess their abilities to elevate intracellular concentrations of cAMP after PDE-10 blockade. Briefly, intracellular cGMP levels in HEK293 cells over-expressing PDE-10A were measured in a cell-based assay. Cells were plated into 96-well plates at a density of 100,000 cells per well and incubated at 37° C. overnight. The following day, cells were treated with a compound provided herein in fresh culture medium for 30 minutes. Sodium nitroprusside was then added from a 5× stock to a final concentration of 200 μM and the cells were incubated for 2 minutes exactly. The reaction was then stopped by addition of 200 μL Lysis Reagent A (GE Healthcare) and the intracellular cGMP concentration was determined using a cGMP EIA kit (GE Healthcare) according to the manufacturer's instructions.
- Assay organism: Homo sapiens
- Target name: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2nc(CCc3nc4cc5c(cc4[nH]3)OCO5)cnc2c1
- Properties:
- ChEMBL ID: CHEMBL5899757
- Molecular weight: 318.34
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.92
- LogP: 3.02
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5500; units nM; pChEMBL 5.26; comment 881511

## Query Molecule B
- Canonical SMILES: COc1cccc2ccc(CCc3ccc4ccc5cccnc5c4n3)nc12
- Properties:
- ChEMBL ID: CHEMBL5775843
- Molecular weight: 365.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.9
- LogP: 5.13
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK4/cyclin D1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 4/cyclin D1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1F)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4796124
- Molecule type: Unknown
- Molecular weight: 500.58
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100
- LogP: 4.49
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45.3; units nM; pChEMBL 7.34

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc[n+]([O-])c1)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL4741644
- Molecule type: Unknown
- Molecular weight: 499.58
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.94
- LogP: 2.98
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cell morphological changes in human PANC-1 cells assessed as dead cells at 0.1 uM after 24 hrs in nutrient-deprived medium by ethidium bromide-acridine orange staining based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c2c1O[C@]1(C)C=C[C@@H](C(C)C)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4778707
- Molecule type: Unknown
- Molecular weight: 580.76
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 121.13
- LogP: 7.55
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.17

## 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: CCC(C)C(=O)c1c(O)c([C@@H](C2=C(C)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c2c(c1O)[C@H]1C[C@H](C(C)C)C=C[C@@]1(C)O2
- Properties:
- ChEMBL ID: CHEMBL4796318
- Molecule type: Unknown
- Molecular weight: 578.79
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.9
- LogP: 8.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1