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: Inhibition of Plasmodium falciparum D6 KASIII at 100 uM
- Assay organism: Plasmodium falciparum
- Target name: Beta-ketoacyl-ACP-synthase III
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: S=C1SCCN1Cc1ccc(Oc2ccc(C3CCCC3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL234753
- Molecule type: Small molecule
- Molecular weight: 369.56
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 12.47
- LogP: 5.97
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.6

## 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: S=C1SCCN1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL394409
- Molecule type: Small molecule
- Molecular weight: 209.34
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: AlphaScreen Assay: BRD4: 2.5 nM of BRD4(49-170) and 10 nM biotin-H4(1-21) Ac-K5/8/12/16 (AnaSpec. 64989) were incubated with varying concentrations of CBP inhibitors in 15 μL of buffer containing 50 mM HEPES 7.5, 100 nM NaCl, 1 mM TCEP, and 0% Tween-20. After 30 minutes incubation at room temperature, 15 μL of detection buffer (BPS Bio. 33006) containing 7 μg/mL of Glutathione AlphaLisa acceptor beads (Perkin Elmer AL109) and 14 μg/mL of Streptavidin donor beads (Perkin Elmer 676002) was then added to the previous mixture. The reaction was incubated for an additional 2 hours at at room temperature, and the AlphaScreen signal was quantified using the Envision Multilabel plate reader. As negative control, GST-CBP(1081-1197) was incubated with the non-acetylated biotin-H4(1-21) peptide(AnaSpec. 62555) and in presence of 0.25% of final DMSO concentration.
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1C(=O)N(C)Cc2c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc(C3CC3)n21
- Properties:
- ChEMBL ID: CHEMBL5795731
- Molecular weight: 466.54
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.19
- LogP: 4.72
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1; units nM; pChEMBL 9; comment 996946
- type IC50; relation =; value 1; units nM; pChEMBL 9; comment 997070

## Query Molecule B
- Canonical SMILES: CCN1Cc2c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nc(C3CC3)n2CC1=O
- Properties:
- ChEMBL ID: CHEMBL6026388
- Molecular weight: 466.54
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 59.19
- LogP: 4.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against rat prostate cytosol androgen receptor using [3H]mibolerone
- Assay organism: Rattus norvegicus
- Assay tissue: Prostate gland
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL386630
- Preferred name: TESTOSTERONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 288.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.88
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL27769
- Preferred name: STANOLONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.96
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 9.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SF-268 cells assessed as inhibition of cell growth incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SF-268
- Target name: SF-268
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL5282995
- Molecular weight: 484.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: 0.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## 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: Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL5275584
- Molecular weight: 470.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: -0.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in Sprague-Dawley rat assessed as protection against maximal electroshock-induced seizure at 30 mg/kg, po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(OCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3746221
- Molecule type: Small molecule
- Molecular weight: 371.86
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 3.53
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.56

## 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: CC1CCCN(CCCCCCOc2cccc(Cl)c2)C1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3747404
- Molecule type: Small molecule
- Molecular weight: 399.92
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human JAM cells
- Assay organism: Homo sapiens
- Assay cell type: JAM
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)COC(=O)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL376909
- Molecule type: Small molecule
- Molecular weight: 430.51
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 129.65
- LogP: 3.38
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 221; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccccc1)N[C@@H](CCCCCC(=O)NO)C(=O)Nc1cccc2cccnc12
- Properties:
- ChEMBL ID: CHEMBL220692
- Molecule type: Small molecule
- Molecular weight: 460.53
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 120.42
- LogP: 3.83
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CDK5/p25
- Target name: Cyclin-dependent kinase 5/CDK5 activator 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL2031893
- Molecule type: Small molecule
- Molecular weight: 528.54
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.61
- LogP: 5.23
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1
- Properties:
- ChEMBL ID: CHEMBL460472
- Molecule type: Small molecule
- Molecular weight: 539.59
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.5
- LogP: 4.71
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability of the compound in human liver microsomes at 1 uM after 40 mins
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)n1nnnc1C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL2413882
- Molecule type: Small molecule
- Molecular weight: 462
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.76
- LogP: 5.56
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: stable label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: CCN(CC)C(c1cccc(Nc2ccnc3cc(Cl)ccc23)c1)c1nnnn1C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL2413881
- Molecule type: Small molecule
- Molecular weight: 464.02
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.76
- LogP: 5.8
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RSK2 after 60 mins
- Target name: Ribosomal protein S6 kinase alpha-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(N)ccc2[nH]c(-c3ccc(N)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL529177
- Molecule type: Small molecule
- Molecular weight: 238.29
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 80.72
- LogP: 2.7
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 320; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: Nc1nc2nc(O)nc(O)c2s1
- Properties:
- ChEMBL ID: CHEMBL1775077
- Molecule type: Small molecule
- Molecular weight: 184.18
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 105.15
- LogP: 0.08
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
- Target name: Alpha-2B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL1201210
- Preferred name: PROPIOMAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 340.49
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 23.55
- LogP: 4.83
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 320; units nM; pChEMBL 6.5; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
- Properties:
- ChEMBL ID: CHEMBL479
- Preferred name: THIORIDAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 370.59
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 6.48
- LogP: 5.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL2347041
- Molecule type: Small molecule
- Molecular weight: 393.75
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 7.23
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 458.2; units nM; pChEMBL 6.34

## Query Molecule B
- Canonical SMILES: Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
- Properties:
- ChEMBL ID: CHEMBL188
- Preferred name: WIN-552122
- Molecule type: Small molecule
- Molecular weight: 426.52
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.7
- LogP: 4.6
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 8.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/SIRT2 in human MCF7 cells assessed as SIRT2 degradation at 25 uM by immunoblot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Protein cereblon/NAD-dependent protein deacetylase sirtuin-2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4762508
- Molecule type: Unknown
- Molecular weight: 951.24
- Heavy atoms: 67
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 202.73
- LogP: 6.87
- Rotatable bonds: 37
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.03

## 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: CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)CCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4798823
- Molecule type: Unknown
- Molecular weight: 863.14
- Heavy atoms: 61
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 184.27
- LogP: 6.83
- Rotatable bonds: 31
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT8 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-8
- Target name: HCT-8
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)C[C@H](OC(=O)/C=C(/C)CCC=C(C)C)[C@]6(CO)[C@H](O)[C@H](O)[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL508356
- Preferred name: SYMPLOCOSOSIDE F
- Molecule type: Small molecule
- Molecular weight: 1167.43
- Heavy atoms: 82
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 21
- TPSA: 330.51
- LogP: 2.76
- Rotatable bonds: 18
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)[C@@H](OC(=O)/C=C(/C)CCC=C(C)C)[C@H](OC(=O)c7ccccc7)[C@]6(CO)[C@H](O)[C@H](O)[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](C(=O)O)[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL502506
- Preferred name: SYMPLOCOSOSIDE J
- Molecule type: Small molecule
- Molecular weight: 1273.47
- Heavy atoms: 90
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 23
- TPSA: 373.88
- LogP: 2.91
- Rotatable bonds: 18
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of EMT events associated protein expression in human SUIT-2 cells assessed as effect on CDH12 protein expression at 5XIC50 incubated for 24 hrs by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: SUIT-2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Br.Cn1cc(-c2nn3cc(-c4ccsc4)nc3s2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4764270
- Molecule type: Unknown
- Molecular weight: 417.36
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 35.12
- LogP: 5.26
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.39

## 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: Br.c1ccc2c(-c3nn4cc(-c5ccsc5)nc4s3)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL4759358
- Molecule type: Unknown
- Molecular weight: 403.33
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 45.98
- LogP: 5.25
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human DU-145 cells assessed as inhibition of cell growth incubated for 96 hrs by MTT based ELISA
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3
- Properties:
- ChEMBL ID: CHEMBL5594624
- Molecular weight: 347.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.52
- LogP: 4.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 520; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL481
- Preferred name: IRINOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 586.69
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.02