jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94 to Ser712 residues) expressed in insect cells using H-KKARFSRFAGSSPSQSSMVAR as substrate incubated for 60 mins by fluorescence polarisation assay
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc2s1
- Properties:
- ChEMBL ID: CHEMBL4464832
- Molecule type: Unknown
- Molecular weight: 451.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 98.89
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 95; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12
- Properties:
- ChEMBL ID: CHEMBL4474636
- Molecule type: Unknown
- Molecular weight: 493.59
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 108.12
- LogP: 2.64
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/BCR-ABL in human K562 cells assessed as increase in BCR-ABL degradation incubated for 16 hrs by Western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: Protein cereblon/BCR/ABL
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cc[nH]n2)c1
- Properties:
- ChEMBL ID: CHEMBL4208229
- Preferred name: ASCIMINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 449.85
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.37
- LogP: 3.46
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.5

## 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: CN1C(=O)CCC(N2Cc3c(SCCCCCCN4CCN(C5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)cccc3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL5266370
- Molecular weight: 904.48
- Heavy atoms: 63
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 147.31
- LogP: 6.93
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for MST3 kinase domain
- Target name: Serine/threonine-protein kinase 24
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL574738
- Preferred name: AST-487
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 529.57
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 94.65
- LogP: 5.11
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at serotonin transporter from rat brain striatal membrane by [3H]citalopram displacement.
- Assay tissue: Brain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Brc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(Br)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL350372
- Molecule type: Small molecule
- Molecular weight: 571.4
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 8.05
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 835; units nM; pChEMBL 6.08

## Query Molecule B
- Canonical SMILES: c1ccc(CCCN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL9329
- Molecule type: Small molecule
- Molecular weight: 399.58
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6.14
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nc(C(=O)/C=C/c2ccc(OC)cc2)c(C)s1
- Properties:
- ChEMBL ID: CHEMBL5177698
- Molecular weight: 288.37
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.22
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1560; units nM; pChEMBL 5.81

## 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: 0.11

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human recombinant CB1 receptor expressed in COS cells
- Assay organism: Homo sapiens
- Assay cell type: COS
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL15848
- Preferred name: ANANDAMIDE
- Molecule type: Small molecule
- Molecular weight: 347.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.24
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)ONCCO
- Properties:
- ChEMBL ID: CHEMBL203380
- Molecule type: Small molecule
- Molecular weight: 363.54
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.56
- LogP: 5.17
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as reduction in cell viability incubated for 24 hrs in presence of galactose by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC[C@@H]1C[C@H](c2ccc(OC(F)(F)F)cc2)N1Cc1ccccc1OC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5399557
- Molecular weight: 434.38
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 33.73
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23000; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: FC(F)(F)Oc1ccc([C@H]2C[C@@H](CN3CCCC3)N2Cc2ccccc2OC(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5409017
- Molecular weight: 474.45
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 24.94
- LogP: 5.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 LAI replication in human PBMC after 5 days
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: O=C(O)C(=O)CC(=O)c1ccc2c(ccc3ccccc32)c1
- Properties:
- ChEMBL ID: CHEMBL375484
- Molecule type: Small molecule
- Molecular weight: 292.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 26600; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)CC(=O)c1cc2ccccc2c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL389930
- Molecule type: Small molecule
- Molecular weight: 292.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.44
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: DC50
- Label type: binary
- Binary semantics: activity
- Target name: B-cell lymphoma 6 protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2nccc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
- Properties:
- ChEMBL ID: CHEMBL5090218
- Molecule type: Unknown
- Molecular weight: 474.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.21
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type DC50; relation =; value 0; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
- Properties:
- ChEMBL ID: CHEMBL4445645
- Molecule type: Unknown
- Molecular weight: 509
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.21
- LogP: 4.42
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP2B6 in human liver microsomes at 10 uM using bupropion as substrate by LC-MS/MS analysis in presence of NADPH
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 2B6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC(C)(C)c2cc(C3(c4ccc(/C=C/C(=O)O)cc4)OCCO3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3786581
- Molecule type: Small molecule
- Molecular weight: 406.52
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.69

## 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: CC1(C)CCC(C)(C)c2cc(C3(c4ccc(CCC(=O)O)cc4)OCCO3)ccc21
- Properties:
- ChEMBL ID: CHEMBL3787627
- Molecule type: Small molecule
- Molecular weight: 408.54
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.76
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Sub-acute toxicity in Kunming mouse assessed as ballooning degeneration of liver at 50 mg/kg, po administered as single dose every other day for 14 days by H and E staining based assay
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4756866
- Molecule type: Unknown
- Molecular weight: 622.36
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.95
- LogP: 5.42
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.28

## 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: CC(Sc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4759016
- Molecule type: Unknown
- Molecular weight: 389.48
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL3329927
- Molecule type: Small molecule
- Molecular weight: 338.36
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 116.45
- LogP: -0.49
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 615; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3329925
- Molecule type: Small molecule
- Molecular weight: 536.53
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 149.96
- LogP: 1.8
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Growth regulatory activity on Echinochloa frumentacea root assessed as inhibition of germination and seedling growth at 500 ppm after 10 days
- Assay organism: Echinochloa frumentacea
- Target name: Echinochloa frumentacea
- Target type: ORGANISM
- Target organism: Echinochloa frumentacea

## Reference Molecule A
- Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC=C[C@@](C)(O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL489957
- Molecule type: Small molecule
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.29
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.53

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC[C@@](C)(O)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL523614
- Molecule type: Small molecule
- Molecular weight: 252.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 2.52
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of JAK in human MDA-MB-231 cells assessed as downregulation of STAT3 phosphorylation at 3 uM incubated for 12 hrs by chemiluminescence based western blotting analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL5076728
- Molecule type: Unknown
- Molecular weight: 451.51
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.89
- LogP: 4.01
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.18

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
- Properties:
- ChEMBL ID: CHEMBL5083330
- Molecule type: Unknown
- Molecular weight: 437.48
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 109.89
- LogP: 3.62
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C)ccc1c23
- Properties:
- ChEMBL ID: CHEMBL4083742
- Molecule type: Small molecule
- Molecular weight: 366.44
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9680; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: O=C(NCCNc1ccc(-n2cccn2)nn1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4069594
- Molecule type: Small molecule
- Molecular weight: 308.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.73
- LogP: 1.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.86