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: Inhibition of GST tagged VIM-2 (unknown origin) expressed in Escherichia coli BL21 Star (DE3) competent cells using CCF2-FA as substrate incubated for 2 hrs by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(-c3ccc(CC4CCNCC4)c(S(N)(=O)=O)c3-c3nn[nH]n3)cccc2s1
- Properties:
- ChEMBL ID: CHEMBL5557976
- Molecular weight: 470.58
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 165.56
- LogP: 1.92
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: Nc1ccc(-c2ccc(CC3CCNCC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)cn1
- Properties:
- ChEMBL ID: CHEMBL5562205
- Molecular weight: 414.5
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 165.56
- LogP: 0.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration necessary to induce a relative half-maximal response measured by the entry of [Ca2+] into human embryonic kidney HEK293 cells overexpressing the human VR1
- Assay cell type: HEK293
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL313885
- Molecule type: Small molecule
- Molecular weight: 319.45
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.32
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: COc1cc(CNC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc1O
- Properties:
- ChEMBL ID: CHEMBL121808
- Molecule type: Small molecule
- Molecular weight: 371.52
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 5.44
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Isocitrate dehydrogenase [NADP], mitochondrial
- 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 = 8.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 1.87; units nM; pChEMBL 8.73

## 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: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human His-puritin-tagged ROCK1 expressed in Sf9 cells after 1 hr by FRET-based enzyme-coupled assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Rho-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1)Nc1ccc(-c2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2023156
- Molecule type: Small molecule
- Molecular weight: 303.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 54.02
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1150; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: O=C(NCCc1ccc(Cl)cc1)Nc1ccc2[nH]ncc2c1
- Properties:
- ChEMBL ID: CHEMBL2023153
- Molecule type: Small molecule
- Molecular weight: 314.78
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 69.81
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lymphocyte
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)/C(=C\c1ccc(OC(=O)c2ccc(OC)cc2)cc1)Sc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL4206548
- Molecule type: Small molecule
- Molecular weight: 505.98
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 74.72
- LogP: 6.42
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63510; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HHL5 cells measured after 48 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Assay cell type: HHL5
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(OCCCCCBr)C[C@@]3(CC[C@@H]21)C(=O)C4=C
- Properties:
- ChEMBL ID: CHEMBL5206914
- Molecular weight: 521.54
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 6.57
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCc4ccccc4)[C@@H]2CC[C@]1(O)C3
- Properties:
- ChEMBL ID: CHEMBL1642954
- Molecule type: Small molecule
- Molecular weight: 422.57
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 4.99
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Alpha-1 adrenergic receptor binding affinity in rat brain membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C/C=C(\c1c[nH]cn1)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL322844
- Molecule type: Small molecule
- Molecular weight: 234.3
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: CCC(c1c[nH]cn1)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL102076
- Molecule type: Small molecule
- Molecular weight: 236.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Fanconi anemia group F protein/Transcription factor HES-1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3735518
- Molecule type: Small molecule
- Molecular weight: 756.66
- Heavy atoms: 53
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 20
- TPSA: 328.35
- LogP: -3.19
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23600; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3735346
- Molecule type: Small molecule
- Molecular weight: 610.52
- Heavy atoms: 43
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 269.43
- LogP: -1.69
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 4.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MyD88 homodimerization by yeast two-hybrid assay
- Target name: Myeloid differentiation primary response protein MyD88
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(C(=O)Nc2ccc(C(=O)NCCC(=O)N3CCC[C@]34C[C@H]3SCC[C@H](C(N)=O)N3C4=O)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL412271
- Molecule type: Small molecule
- Molecular weight: 565.66
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 167.69
- LogP: 1.07
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.45

## 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: NC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)c3nc(NC(=O)COc4ccc(Cl)cc4)n[nH]3)C(=O)N12
- Properties:
- ChEMBL ID: CHEMBL270503
- Molecule type: Small molecule
- Molecular weight: 534
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 163.61
- LogP: 1
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Astrocyte
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1CSc1ccc(-c2ccccn2)nn1
- Properties:
- ChEMBL ID: CHEMBL1834177
- Molecule type: Small molecule
- Molecular weight: 307.42
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.67
- LogP: 4.45
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2600; units nM; pChEMBL 5.58
- type EC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: Fc1ccc(CSc2ccc(-c3ccccn3)nn2)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL1834131
- Molecule type: Small molecule
- Molecular weight: 315.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.67
- LogP: 4.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HuP-T3 cells measured after 8 days
- Assay organism: Homo sapiens
- Assay cell type: HuP-T3
- Target name: HuP-T3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)cc2)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5270178
- Molecular weight: 377.44
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.33
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity against VHL/MEK2 in human HT-29 cells harboring BRAF V600E variant assessed as degradation of MEK2 at 0.3 to 3 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: von Hippel-Lindau disease tumor suppressor/MAP2K2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4435032
- Molecule type: Unknown
- Molecular weight: 1067.97
- Heavy atoms: 67
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 201.71
- LogP: 5.38
- Rotatable bonds: 25
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4450915
- Molecule type: Unknown
- Molecular weight: 1062.05
- Heavy atoms: 67
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 174.02
- LogP: 8.85
- Rotatable bonds: 25
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: PROTAC activity at CRBN/IAP in human MCF7 cells assessed as inhibition of TNFalpha-induced NFkappaB activation by measuring decrease in p65 phosphorylation at 0.1 uM pretreated for 2 hrs followed by stimulation with TNF-alpha for 3 mins by western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCNC(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5430390
- Molecular weight: 987.21
- Heavy atoms: 72
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 215.66
- LogP: 4.65
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.08

## 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: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCCCCCCCNC(=O)C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5409397
- Molecular weight: 1001.24
- Heavy atoms: 73
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 206.87
- LogP: 4.99
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: activity
- Assay description: Prodrug conversion assessed as 1 - [ S ] - ( Ch l o r ome t h y l ) - 5 - h y d r o x y - 3 - { { 5 - [ 5 - ( 3 -methyldithiopropionyl)indol-2-yl-carbonyl amino]indole-2-yl}- carbonyl}-1,2-dihydro-3H-benz[e]indole formation in presence of porcine mucosa alkaline phosphatase at pH 7.4
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CSSC(C)(C)CCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158591
- Molecule type: Small molecule
- Molecular weight: 806.3
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 176.85
- LogP: 9.02
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.04

## 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 Drug metabolism; comment Active

## Query Molecule B
- Canonical SMILES: CSSCCC(=O)Nc1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)N5C[C@@H](CCl)c6c5cc(OP(=O)(O)O)c5ccccc65)cc4c3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL2158590
- Molecule type: Small molecule
- Molecular weight: 764.22
- Heavy atoms: 51
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 176.85
- LogP: 7.85
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: IA-LM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## 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 1692.78; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL96926
- Preferred name: THAPSIGARGIN
- Molecule type: Small molecule
- Molecular weight: 650.76
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 171.96
- LogP: 3.93
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 8.62