jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human UCH2 cells measured after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL288441
- Preferred name: BOSUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 530.46
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 82.88
- LogP: 5.19
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36000; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1
- Properties:
- ChEMBL ID: CHEMBL1173655
- Preferred name: AFATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 485.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.61
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: DMS-153
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
- Properties:
- ChEMBL ID: CHEMBL591429
- Preferred name: PAC-1
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 392.5
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.17
- LogP: 2.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3272.06; units nM; pChEMBL 5.49

## Query Molecule B
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL36
- Preferred name: PYRIMETHAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 248.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Z138 cells after 72 hrs by CellTiter Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Z-138
- Target name: Z-138
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N1CCN(c2ncnc3[nH]cc(Br)c23)CC1)C1(c2ccc(Cl)cc2)CCNCC1
- Properties:
- ChEMBL ID: CHEMBL4207231
- Molecule type: Small molecule
- Molecular weight: 503.83
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.15
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.57

## 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: O=C(N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)C1(c2ccc(Br)cc2)CCNCC1
- Properties:
- ChEMBL ID: CHEMBL4202879
- Molecule type: Small molecule
- Molecular weight: 503.83
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.15
- LogP: 3.34
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PRMT1 (unknown origin) assessed as reduction in methyl transfer from [14C]SAM to biotinylated histone H4 peptide H4-20-Biotin at 0.1 mM incubated for 30 mins by radiometric gel assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(OCCCCCCCCCCOc2ccc(C(=N)N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3245413
- Molecule type: Small molecule
- Molecular weight: 410.56
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.2
- LogP: 4.83
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.19

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL24057
- Preferred name: FURAMIDINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 304.35
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 112.88
- LogP: 3.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human mincle coupled with FcRgamma expressed in 2B4-NFAT-GFP reporter cells up to 1 nmol after 18 hrs by flow cytometric analysis
- Assay organism: Homo sapiens
- Target name: C-type lectin domain family 4 member E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCOc1ccc(C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](COC(=O)c4ccc(OCCCCCCC)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL4088066
- Molecule type: Small molecule
- Molecular weight: 778.89
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 15
- TPSA: 220.13
- LogP: 3.03
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.07

## 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: CCCCCCCOc1ccc(C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](COC(=O)c4ccc(OCCCCCCC)cc4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL4071837
- Molecule type: Small molecule
- Molecular weight: 810.89
- Heavy atoms: 57
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 260.59
- LogP: 2.44
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at GPR41/FFA3 (unknown origin) expressed in CHO cells assessed as increase in calcium flux at 10 uM by Fluo-8 AM dye based FLIPR method
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Free fatty acid receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CCc1ccc(NC(=O)c2nnc(COc3cccc(Cl)c3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4203431
- Molecule type: Small molecule
- Molecular weight: 417.87
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.41
- LogP: 4.04
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.57

## 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: Cc1ccc(OCc2nnc(C(=O)Nc3ccc(CCC(=O)O)cc3)s2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL4217530
- Molecule type: Small molecule
- Molecular weight: 411.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.41
- LogP: 4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW620 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(/C=C2\CCC/C(=C\c3ccc(Cl)cc3)C2=O)c1OC
- Properties:
- ChEMBL ID: CHEMBL4278976
- Molecule type: Small molecule
- Molecular weight: 368.86
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11100; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C2\CCC/C(=C\c3ccccc3Br)C2=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4290287
- Molecule type: Small molecule
- Molecular weight: 413.31
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 35.53
- LogP: 5.69
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PBM cells
- Assay organism: Homo sapiens
- Assay cell type: PBM
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
- Properties:
- ChEMBL ID: CHEMBL180920
- Preferred name: MAGNOLOL
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38600; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: C=CCc1cc(Cc2ccc(O)c(CC=C)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL231491
- Molecule type: Small molecule
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-competitive inhibition of Escherichia coli beta-glucuronidase assessed as inhibition constant using beta-PNPG as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
- Assay organism: Escherichia coli
- Target name: Beta-glucuronidase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: CCC1=C[C@@H](O)[C@@H](O)[C@H](Cl)C1=O
- Properties:
- ChEMBL ID: CHEMBL5408407
- Molecular weight: 190.63
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 0.23
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1260; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: OCc1cc(O)cc(Cl)c1O
- Properties:
- ChEMBL ID: CHEMBL4128283
- Molecule type: Small molecule
- Molecular weight: 174.58
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 1.24
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MT4 lymphocytes after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MT4
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1644817
- Preferred name: EPICEANOTHIC ACID
- Molecule type: Small molecule
- Molecular weight: 486.69
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 94.83
- LogP: 6.01
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 38900; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL404519
- Preferred name: BEVIRIMAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 584.84
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.9
- LogP: 8.14
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of sheep brain dynamin 1 GTPase activity by malachite green GTPase assay
- Assay organism: Ovis aries
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCCN(C)C)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL496230
- Molecule type: Small molecule
- Molecular weight: 478.73
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.06
- LogP: 6.85
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: CCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCN(C)C)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL523731
- Molecule type: Small molecule
- Molecular weight: 408.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 61.06
- LogP: 4.9
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA assessed as change in melting temperature at 0.2 to 1.6 uM by ligand saturation assay
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: NCc1cc2oc1CNC(=O)c1cc(CN)c(o1)CNC(=O)c1cc(CN)c(o1)CNC2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1208859
- Molecule type: Small molecule
- Molecular weight: 798.53
- Heavy atoms: 54
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 12
- TPSA: 316.68
- LogP: 1.84
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.17

## 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: NCCC(=O)NCc1cc2oc1CNC(=O)c1cc(CNC(=O)CCN)c(o1)CNC(=O)c1cc(CNC(=O)CCN)c(o1)CNC2=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1208860
- Molecule type: Small molecule
- Molecular weight: 1011.76
- Heavy atoms: 69
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 403.98
- LogP: 0.36
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: D2 binding assay: 1 μL of a compound of the present disclosure and the reference compound (Table O) was transferred to an assay plate. 1 μL of droperidol was transferred to an assay plate according to the plate map for nonspecific binding (Low control: LC). 1 μL of DMSO was transferred to an assay plate according to the plate map for total binding (High control: HC). Following a plate map, 100 μL of the membrane stock solutions and radio ligand were added into the plate. The plates were sealed and shaken with 300 rpm.Unifilter-96 GF/C filter plates were soaked with 50 μL of 0.3% PEI per well for about 0.5 hours at room temperature. When the binding assays were complete, the reaction mixture was filtered through the GF/B filter plates using Perkin Elmer Filtermate Harvester, and each plate was washed 4 times with cold wash buffer. The filter plates were dried for 1 hour at 50° C. After drying, the bottom of the filter plate wells were sealed using Perkin Elmer Unifilter-96 backing seal tape. 50 μL of Perkin Elmer Microscint 20 cocktail was added. The top of the filter plates were sealed with Perkin Elmer TopSeal-A sealing film.
- Assay organism: Homo sapiens
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(CN1CCC(C2=Nc3ccccc3Oc3ccccc32)CC1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5876794
- Molecular weight: 378.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 4.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2874; units nM; pChEMBL 5.54; comment 1060420

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)N=C(C1CCN(CC(C)(C)C(=O)O)CC1)c1cc(C)ccc1O2
- Properties:
- ChEMBL ID: CHEMBL5898142
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 5.35
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Large ribosomal subunit protein uL3
- 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 = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2638.87; units nM; pChEMBL 5.58

## 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: 4.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as Fe2+-compound complex formation incubated for 15 mins by Ferrozine based assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cc(Br)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5405774
- Molecular weight: 470.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 5.74
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.59

## 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: COc1cc(Br)cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1O
- Properties:
- ChEMBL ID: CHEMBL5424040
- Molecular weight: 380.28
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1