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: Antialzheimer activity against Abeta(1 to 42)-induced coginitive deficit Wistar rat model assessed as increase in total number of platform crossings at 10 mg/kg, po administered for 7 days by Morris water maze test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Brc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5631356
- Molecular weight: 401.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.74
- LogP: 4.15
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.82

## 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: Clc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5633239
- Molecular weight: 356.9
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.74
- LogP: 4.04
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human A498 cells assessed as effect on cell growth at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: A498
- Target name: A498
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccccc1)C(=O)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4635865
- Molecule type: Unknown
- Molecular weight: 391.3
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 4.14
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.77

## 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: CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL1222883
- Preferred name: GSK1482160
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 334.73
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 2.6
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HOP62 cells assessed as growth inhibition at 10 uM after 24 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HOP-62
- Target name: HOP-62
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3c(C)cccc23)n1
- Properties:
- ChEMBL ID: CHEMBL3613475
- Molecule type: Small molecule
- Molecular weight: 453.3
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.61
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.42

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1nc(OC)nc(-c2cc(C(=O)c3ccc(Br)cc3)n3ccc(C)cc23)n1
- Properties:
- ChEMBL ID: CHEMBL3613476
- Molecule type: Small molecule
- Molecular weight: 453.3
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.61
- LogP: 4.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced TNF-alpha production
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2cc(c1O)-c1cc(ccc1O)CC[C@H](O)CCCC2
- Properties:
- ChEMBL ID: CHEMBL5278545
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 69.92
- LogP: 3.79
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19500; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Homogenous Time-Resolved Fluorescence Assay (HTRF): To determine the activity of the various kinases, a homogenous time-resolved fluorescence (HTRF) in vitro kinase assay was used. (Mathis, G., HTRF(R) Technology. J Biomol Screen, 1999. 4(6): p. 309-314; Alfred J. Kolb, Paul V. Kaplita, David J. Hayes, Young-Whan Park, Christine Pernell, John S. Major and Gerard Mathis, Drug Discovery Today, 1998, 3, 333-342.). For example for KDR, cKIT, FLT1, CSF1R and FTL3, purified enzyme was mixed with 0.5 μM N-biotinylated substrate (Biotin-Ahx-AEEEYFFLA-amide (SEQ. ID. 1)), various concentrations of inhibitor in reaction buffer (50 mM HEPES, pH 7.1, 10 mM MgCl2, 2 mM MnCl2, 0.1% BSA and 1 mM DTT, 40 μL final volume), ATP (1 mM final conc.) in a black 384-well plate. After 60 minutes incubation at room temperature, the reaction was quenched by addition of a buffered EDTA solution.
- Assay organism: Homo sapiens
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)(C)O)c5)cnc(N)c34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2004290
- Molecule type: Small molecule
- Molecular weight: 528.64
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 127.32
- LogP: 5.83
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53.05; units nM; pChEMBL 7.28; comment 249775

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](O)CO)c5)cnc(N)c34)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3646211
- Molecule type: Small molecule
- Molecular weight: 530.61
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 147.55
- LogP: 4.41
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro anti-HIV activity assessed by measuring [3H]-thymidine uptake in human peripheral blood mononuclear (PBM) cells
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL301267
- Preferred name: ARTEMOTIL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30900; units nM; pChEMBL 4.51

## Query Molecule B
- Canonical SMILES: CCCC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
- Properties:
- ChEMBL ID: CHEMBL2368117
- Molecule type: Small molecule
- Molecular weight: 324.46
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 36.92
- LogP: 4.43
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A2058
- Target name: mTORC1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1COCCN1c1nc(-c2cnc(N)s2)nc2c1C[C@@H]1COCCN21
- Properties:
- ChEMBL ID: CHEMBL4762174
- Molecule type: Unknown
- Molecular weight: 374.47
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 89.63
- LogP: 1.17
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 102; units nM; pChEMBL 6.99

## Query Molecule B
- Canonical SMILES: C[C@@H]1COCCN1c1nc(-c2ccc(N)nn2)nc2c1C[C@@H]1COCCN21
- Properties:
- ChEMBL ID: CHEMBL4788107
- Molecule type: Unknown
- Molecular weight: 369.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 102.52
- LogP: 0.5
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human NCI-H292 cells assessed as reduction in cell proliferation incubated for 48 hrs by Calcein AM and Pluronic F-127 staining based fluorescence plate reader analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H292
- Target name: NCI-H292
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H](C[C@H]1O[C@@](O)(C[C@@H]2C[C@H](OC)CCC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL5277369
- Molecular weight: 1097.39
- Heavy atoms: 77
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 19
- TPSA: 249.21
- LogP: 5.65
- Rotatable bonds: 15
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: COC[C@@H](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)CCC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)/C=C(C)/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL5272182
- Molecular weight: 1113.39
- Heavy atoms: 78
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 20
- TPSA: 269.44
- LogP: 4.62
- Rotatable bonds: 15
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HL-60 assessed as reduction in cell viability incubated for 48 hrs by CellTiter-Glo cell vaibility assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL443684
- Preferred name: NAVITOCLAX
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 974.63
- Heavy atoms: 65
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 128.36
- LogP: 8.83
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL3137309
- Preferred name: VENETOCLAX
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 868.46
- Heavy atoms: 61
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 8.66
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of protein A binding to horseradish peroxidase-conjugated human IgG in PBS solution by Protein A human IgG competitive ELISA
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: OCCNc1nc(NCCc2ccc(Nc3nc(NCCO)nc(Nc4ccccc4F)n3)cc2)nc(Nc2ccccc2F)n1
- Properties:
- ChEMBL ID: CHEMBL569920
- Molecule type: Small molecule
- Molecular weight: 630.66
- Heavy atoms: 46
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 14
- TPSA: 189.98
- LogP: 4.03
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.08

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(Nc1nc(NCCO)nc(Nc2cccc(N)c2)n1)c1ccc(Nc2nc(NCCO)nc(Nc3cccc(N)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL570391
- Molecule type: Small molecule
- Molecular weight: 624.71
- Heavy atoms: 46
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 242.02
- LogP: 3.43
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N(C)c2ccc(OCCN3CCN(Cc4ccccc4Cl)CC3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL3787350
- Molecule type: Small molecule
- Molecular weight: 502.06
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 44.73
- LogP: 5.56
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2320; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: Cc1nc(N(C)c2ccc(OCCN3CCN(Cc4ccccc4F)CC3)cc2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL3787215
- Molecule type: Small molecule
- Molecular weight: 485.61
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 44.73
- LogP: 5.04
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of matrix metalloprotease-13
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CN([C@@H](CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL47414
- Molecule type: Small molecule
- Molecular weight: 512.7
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.71
- LogP: 5.2
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.8; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccccc2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL296911
- Molecule type: Small molecule
- Molecular weight: 466.63
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: 3.54
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TNF-alpha/IFN-gamma-induced apoptosis in human HaCaT cells after 24 hrs by Annexin V-FITC/propidium iodide double staining-based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HaCaT
- Target name: HaCaT
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4
- Properties:
- ChEMBL ID: CHEMBL1197637
- Molecule type: Small molecule
- Molecular weight: 336.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.25
- QED: 0.67

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
- Properties:
- ChEMBL ID: CHEMBL251055
- Preferred name: JATRORRHIZINE
- Molecule type: Small molecule
- Molecular weight: 338.38
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.8
- LogP: 3.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.25
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of PLK4
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PLK4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)C[C@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
- Properties:
- ChEMBL ID: CHEMBL4093612
- Preferred name: A-1596586
- Molecule type: Small molecule
- Molecular weight: 539.53
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.48
- LogP: 5.45
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.43

## 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 % Control; relation =; value 84; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1c(C(C)=O)c(=O)n(C)c2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL204232
- Preferred name: NAPHTHYRIDINONE
- Molecule type: Small molecule
- Molecular weight: 514.8
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.06
- LogP: 6.39
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0