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: Cell cycle arrest in human MCF7 cells assessed as increase in accumulation at G0 phase at IC50 after 24 hrs by propidium iodide staining-based flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)NN2c2ncc(-c3ccccc3)s2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4161876
- Molecule type: Small molecule
- Molecular weight: 728.42
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 111.58
- LogP: 6.63
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.12

## 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(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)NN2c2ccccc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4174756
- Molecule type: Small molecule
- Molecular weight: 645.3
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 98.69
- LogP: 5.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat RBL2H3 mast cells at 100 uM by CCK8 cell viability assay
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: RBL-2H3
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nnsc1C(=O)Nc1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4071276
- Molecule type: Small molecule
- Molecular weight: 418.31
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.7
- LogP: 4.8
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.52

## 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: O=C(Nc1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4092075
- Molecule type: Small molecule
- Molecular weight: 432.26
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.92
- LogP: 5.92
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Target name: Bone morphogenetic protein receptor type-1B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1289601
- Preferred name: LENVATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 426.86
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.57
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.55

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1908394
- Preferred name: GSK-461364
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 543.62
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.62
- LogP: 5.09
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human TGW cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: TGW
- Target name: TGW
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=CC(c2cc3ccccc3[nH]2)=N/C1=C\c1[nH]c(C)cc1C.CS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL2107358
- Preferred name: OBATOCLAX MESYLATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 413.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.54
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.39; units nM; pChEMBL 7.76

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of mitochondrial membrane potential loss in rat H9c2 cells assessed as increase in fluorescence intensity at 50 uM in presence of rotenone by TMRM dye based assay
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cn2nc(-c3ccccc3)c3cc(Nc4ccc(N5CCN(C)CC5)cc4)nc(N4CCNCC4)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL3986748
- Molecule type: Small molecule
- Molecular weight: 588.76
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 73.72
- LogP: 5.06
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.26

## 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: O=C(Oc1cc(S(=O)(=O)c2ccccc2)ccc1[N+](=O)[O-])c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4303674
- Molecule type: Small molecule
- Molecular weight: 417.83
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 103.58
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human TLR3 expressed in HEK293 cells assessed as induction of NF-kappaB activity by measuring extracellular secreted alkaline phosphatase up to 250 uM by HEK-blue reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Toll-like receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)Nc1c(-c2ccccc2O)nc2cnccn12
- Properties:
- ChEMBL ID: CHEMBL2177899
- Molecule type: Small molecule
- Molecular weight: 282.35
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.45
- LogP: 3.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## 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: c1cc(-c2nc3cnccn3c2NC2CCCCC2)ccn1
- Properties:
- ChEMBL ID: CHEMBL2177895
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.11
- LogP: 3.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human RS4-11 cells with wild type p53 assessed as cell viability measured after 3 days by PMS-MTS assay
- Assay organism: Homo sapiens
- Assay cell type: RS4-11
- Target name: RS4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(Cc4ccc(-c5c6ncn(CC7(O)CCN(C(=O)C[C@@H](C)c8ccccc8)CC7)c(=O)c6nn5C)cc4)CC3)no2)C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5571243
- Molecular weight: 1064.33
- Heavy atoms: 77
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 208.29
- LogP: 6.67
- Rotatable bonds: 16
- Ring count: 10
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CN)cc4)n(C)nc3c2=O)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4288150
- Molecule type: Small molecule
- Molecular weight: 514.63
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 119.27
- LogP: 2.8
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U-87MG cells assessed as cell growth inhibition measured after 48 hrs by MTS colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2cn(-c3ccc(C)cc3)cc2-c2ccsc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4864675
- Molecule type: Unknown
- Molecular weight: 433.53
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.69
- LogP: 5.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19.4; units nM; pChEMBL 7.71

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2ccncc2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4854987
- Molecule type: Unknown
- Molecular weight: 432.45
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 62.58
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro for its ability to displace [3H]- spiperone from cloned human Dopamine receptor D4 expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
- Properties:
- ChEMBL ID: CHEMBL540039
- Molecule type: Small molecule
- Molecular weight: 356.9
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.87
- LogP: 2.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.91

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
- Properties:
- ChEMBL ID: CHEMBL82527
- Molecule type: Small molecule
- Molecular weight: 337.49
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 18.84
- LogP: 3.37
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Target name: C2C12
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)Cn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343190
- Molecule type: Small molecule
- Molecular weight: 843.65
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 193.54
- LogP: 3.57
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343192
- Molecule type: Small molecule
- Molecular weight: 1298.2
- Heavy atoms: 92
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 23
- TPSA: 285.84
- LogP: 4.12
- Rotatable bonds: 41
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: VEGFR2 Cellular Assay: Automated FLIPR (Fluorometric Imaging Plate Reader) technology was used to screen for inhibitors of VEGF induced increases in intracellular calcium levels in fluorescent dye loaded endothelial cells. HUVEC (human umbilical vein endothelial cells) (Clonetics) were seeded in 384-well fibronectin coated black-walled plates overnight @ 37° C./5%CO2. Cells were loaded with calcium indicator Fluo-4 for 45 minutes at 37° C. Cells were washed 2 times (Elx405, Biotek Instruments) to remove extracellular dye. For screening, cells were pre-incubated with test agents for 30 minutes, at a single concentration (10 uM) or at concentrations ranging from 0 to 10 uM followed by VEGF165 stimulation (10 ng/mL). Changes in fluorescence at 516 nm were measured simultaneously in all 384 wells using a cooled CCD camera. Data were generated by determining max-min fluorescence levels for unstimulated, stimulated, and drug treated samples. IC50 values for test compounds were calculated from % inhibition of VEGF stimulated responses in the absence of inhibitor.
- Assay organism: Homo sapiens
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)ccc3s2)c1
- Properties:
- ChEMBL ID: CHEMBL5833031
- Molecular weight: 504.47
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.34
- LogP: 6.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92; comment 912766

## Query Molecule B
- Canonical SMILES: COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cc(C)ccc4F)ccc3s2)c1
- Properties:
- ChEMBL ID: CHEMBL5854123
- Molecular weight: 450.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.34
- LogP: 5.42
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
- Assay organism: Homo sapiens
- Target name: Protein kinase C theta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)c1
- Properties:
- ChEMBL ID: CHEMBL4447253
- Molecule type: Unknown
- Molecular weight: 276.34
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.36
- LogP: 3.82
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)c1
- Properties:
- ChEMBL ID: CHEMBL4559701
- Molecule type: Unknown
- Molecular weight: 262.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.36
- LogP: 3.43
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability up to 120 ug/ml after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccc2ccc(O)cc2o1
- Properties:
- ChEMBL ID: CHEMBL51628
- Preferred name: UMBELLIFERONE
- Molecule type: Small molecule
- Molecular weight: 162.14
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.44
- LogP: 1.5
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## 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: Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1301731
- Molecule type: Small molecule
- Molecular weight: 229.16
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.23
- LogP: 2.39
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]glycine uptake at GlyT1
- Assay organism: Homo sapiens
- Target name: Sodium- and chloride-dependent glycine transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NCC(c2ccccc2)C12CCN(C1(C3CCCCC3)CCCCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL426502
- Molecule type: Small molecule
- Molecular weight: 394.6
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 5.27
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 15237; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: F.O=C1NCC(c2ccccc2)C12CCN(C1(c3ccc(C(F)(F)F)cc3)CCCCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL558200
- Molecule type: Small molecule
- Molecular weight: 476.56
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.34
- LogP: 6.01
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.16