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: Effect on CTGF expression in human MDA-MB-231 cells co-cultured with neonatal Swiss mouse calvariae bone measured on day 7 post treatment by SYBR green-dye based RT-qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N2C(=O)C3NN=C(c4ccc(Cl)cc4)C3C2c2cccc(F)c2)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4546692
- Molecule type: Unknown
- Molecular weight: 498.78
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.7
- LogP: 5.63
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.51

## 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=C1C2NN=C(c3ccc(Cl)cc3)C2C(c2cccc(F)c2)N1CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4588015
- Molecule type: Unknown
- Molecular weight: 472.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.49
- LogP: 5.08
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha2a adrenergic receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[Si](C)(C)C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
- Properties:
- ChEMBL ID: CHEMBL4851349
- Molecule type: Unknown
- Molecular weight: 341.36
- Heavy atoms: 23
- Hydrogen bond acceptors: 3
- TPSA: 52.37
- LogP: 3.86
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: O=C1c2ccccc2C(=O)N1CC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
- Properties:
- ChEMBL ID: CHEMBL4845850
- Molecule type: Unknown
- Molecular weight: 428.32
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 89.75
- LogP: 3.28
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TRKA G595R/L657M double mutant(unknown origin) in presence of [gamma-33P]ATP by hotspot kinase assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OC)cc3)c2cc1F
- Properties:
- ChEMBL ID: CHEMBL5089809
- Molecule type: Unknown
- Molecular weight: 543.52
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.4
- LogP: 6.49
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37.6; units nM; pChEMBL 7.42

## Query Molecule B
- Canonical SMILES: O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL4856292
- Molecule type: Unknown
- Molecular weight: 428.44
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86
- LogP: 2.95
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HepG2 cells assessed as upregulation of caspase 3 expression at 15 uM after 24 hrs by Western blotting
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1ccc(C(C)C)cc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL1830483
- Molecule type: Small molecule
- Molecular weight: 464.73
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 9.98
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.1

## 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: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1c(C(C)C)cccc1C(C)C
- Properties:
- ChEMBL ID: CHEMBL1830484
- Molecule type: Small molecule
- Molecular weight: 464.73
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 9.98
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Calcium antagonistic activity by measuring [3H]nitrendipine displacement from rat heart L-type [Ca2+] channel
- Assay organism: Rattus norvegicus
- Target name: Voltage-dependent L-type calcium channel subunit alpha-1C
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL275195
- Molecule type: Small molecule
- Molecular weight: 380.51
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 26.63
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: COc1ccc(C2Sc3ccccc3-n3c(CN(C)CCc4ccc(OC)c(OC)c4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL24675
- Molecule type: Small molecule
- Molecular weight: 500.66
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 35.86
- LogP: 6.37
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Radioprotective activity against gamma-irradiated human MOLT4 cells preincubated for 1 hr at <50 uM before gamma-irradiation measured after 18 hrs by erythrosine B dye-exclusion test
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(Cl)c2cccnc12
- Properties:
- ChEMBL ID: CHEMBL225164
- Preferred name: CLOXYQUIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 179.61
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 33.12
- LogP: 2.59
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: 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: c1ccc(CNCCNCc2ccccn2)nc1
- Properties:
- ChEMBL ID: CHEMBL3310665
- Molecule type: Small molecule
- Molecular weight: 242.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 49.84
- LogP: 1.36
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Sodium/glucose cotransporter 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1c(CN2C(=O)CSc3ccc(C(F)(F)F)cc32)nnc1SCc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1762483
- Molecule type: Small molecule
- Molecular weight: 484.96
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.02
- LogP: 5.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL245067
- Preferred name: PHLORIZIN
- Molecule type: Small molecule
- Molecular weight: 436.41
- Heavy atoms: 31
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 177.14
- LogP: -0.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antiproliferative activity against HUVEC assessed as inhibition of cell growth at 10 uM measured after 24 hrs by EdU incorporation based fluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(O)Cn1ncc(C(=O)OCC)c1NC(=O)NCc1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL5078432
- Molecule type: Unknown
- Molecular weight: 392.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.48
- LogP: 2.68
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## 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: CCCC(O)Cn1ncc(C(=O)OCC)c1NC(=O)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4061059
- Molecule type: Small molecule
- Molecular weight: 428.41
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 105.48
- LogP: 3.88
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at VHL/EGFR L858R/T790M mutant in human H1975 cells assessed as induction of degradation of EGFR at 0.33 to 1 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1975
- Target name: von Hippel-Lindau disease tumor suppressor/EGFR
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4746600
- Molecule type: Unknown
- Molecular weight: 995.31
- Heavy atoms: 72
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 185.77
- LogP: 8.74
- Rotatable bonds: 19
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.05

## 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: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4ncc5nc(Nc6ccccc6)n(C6CCCC6)c5n4)cc3)CC2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4785046
- Molecule type: Unknown
- Molecular weight: 995.31
- Heavy atoms: 72
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 185.77
- LogP: 8.74
- Rotatable bonds: 19
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Presto-Tango -Arrestin Recruitment Assay: Binding of the parent compounds to putative receptors CNR1 and CNR2 (cannabinoid receptors 1& 2) was measured by a Presto-Tango assay (FIG. 5A and FIG. 5B). These receptors are responsible for many downstream effects of marijuana derivatives as well as other endocannabinoids that have been previously reported in literature and this study explores if our compounds bind to these receptors. HTLA were received from the Roth Lab and CNR1 and CNR2 plasmids were purchased from Addgene. HTLA cells were maintained in DMEM with 10% FBS containing 2 μg/mL of puromycin and 100 μg/mL of hygromycin B at 37° C. in a 5% CO2 humidified air atmosphere and grown to 80-90% confluency. Cells were then seeded at 20,000 cells per 100 uL into poly-L-lysine coated 96-well plate. After 18-24 hrs, cells were transfected with CNR2 (0.1 ug/well) using Calfectin as the transfection reagent. Transfection media was replaced after 12-18 hours with serum-media and proceeded for 36 hours. On the day of the assay, serum-media was replaced with serum-free media for 4 hours, then the compounds were added in a log dose manner in DMSO to a final well volume of 200 uL and incubated overnight. The next day, media was removed and 20 μL of Bright-Glo solution was added to the cells and incubated for 20 min at room temperature in the dark and measured for luminescence. Relative luminescence units (RLU) values were normalized to % receptor response, plotted as a function of compound concentration and analyzed using DoseResp in OriginPro.
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NC(C)CO
- Properties:
- ChEMBL ID: CHEMBL4177060
- Molecule type: Small molecule
- Molecular weight: 401.59
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.86
- LogP: 5.17
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.07; units nM; pChEMBL 10.15; comment 1215319

## Query Molecule B
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NCCCO
- Properties:
- ChEMBL ID: CHEMBL4172580
- Molecule type: Small molecule
- Molecular weight: 401.59
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.86
- LogP: 5.17
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 9.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: ABAD Enzymatic Activity Assay: The assay for the inhibition of reduction of S-acetoacetyl-CoA (SAAC) by ABAD was carried out with ABAD (418 ng/ml), SAAC (172 μM), NADH (102 μM), and different concentrations of inhibitors (from 0 to 1000 μM) in 93 mM potassium phosphate buffer (pH 7.3). Before the assay, all the assay components except SAAC were pre-incubated for 5 minutes, and the reaction started with the addition of SAAC into the reaction mix. The reaction was carried out for a total 6 minutes at room temperature under steady-state conditions, and the decrease of NADH absorbance at 340 nm was determined every 10 seconds.
- Target name: 3-hydroxyacyl-CoA dehydrogenase type-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(N[C@@H](c3ccccc3O)P(=O)(OC)OC)sc2c1
- Properties:
- ChEMBL ID: CHEMBL4107064
- Molecule type: Small molecule
- Molecular weight: 394.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 89.91
- LogP: 4.61
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7200; units nM; pChEMBL 5.14; comment 406301

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc([C@H](Nc2nc3ccc(OC)cc3s2)P(=O)(OC)OC)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4107342
- Molecule type: Small molecule
- Molecular weight: 452.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 116.21
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: E3 ubiquitin-protein ligase CBL-B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(C(F)(F)F)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5076641
- Molecule type: Unknown
- Molecular weight: 408.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.59
- LogP: 3.73
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1001; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: C[C@H](Sc1nnc[nH]1)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
- Properties:
- ChEMBL ID: CHEMBL5093332
- Molecule type: Unknown
- Molecular weight: 375.46
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.56
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SGC-7901 cells assessed as inhibition of cell viability incubated for 24 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(Cc1nc2cc(C(=O)NO)ccc2n1C)c1cccc(F)c1
- Properties:
- ChEMBL ID: CHEMBL5639168
- Molecular weight: 370.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.39
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6532; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CN(Cc1nc2cc(C(=O)NO)ccc2n1C)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5639744
- Molecular weight: 310.36
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.39
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Increased REV-ERB-alpha LBD dependent repressor activity in HEK293 cell reporter assay
- Assay cell type: HEK293
- Target name: Nuclear receptor subfamily 1 group D member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
- Properties:
- ChEMBL ID: CHEMBL1961796
- Preferred name: SR9009
- Molecule type: Small molecule
- Molecular weight: 437.95
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.92
- LogP: 4.79
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 670; units nM; pChEMBL 6.17; comment Agonist

## Query Molecule B
- Canonical SMILES: CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
- Properties:
- ChEMBL ID: CHEMBL1961797
- Preferred name: SR9011
- Molecule type: Small molecule
- Molecular weight: 479.05
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.72
- LogP: 5.53
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.1