jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 nCoV-2019 BetaCoV/Wuhan/WIV04/2019 infected in African green monkey VeroE6 cells preincubated for 1 hr followed by viral infection and further replacement of fresh medium containing compound and measured at 24 hrs post infection by qRT-PCR method
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Vero C1008
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4796938
- Molecule type: Unknown
- Molecular weight: 452.56
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.16
- LogP: 2.45
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.44

## 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 EC50; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1cccc(F)c1)NC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4764751
- Molecule type: Unknown
- Molecular weight: 464.5
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 120.16
- LogP: 1.86
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Protein cereblon/LIMD1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(-c3cccc(CN4CCN(CCNC(=O)CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5405267
- Molecular weight: 1011.07
- Heavy atoms: 73
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 225.9
- LogP: 3.07
- Rotatable bonds: 18
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## 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
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(-c3cccc(CN4CCN(CCNC(=O)CCCCCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL5420338
- Molecular weight: 1053.15
- Heavy atoms: 76
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 225.9
- LogP: 4.24
- Rotatable bonds: 21
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH free radical scavenging activity at 6 ug by TLC autographic assay
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL250450
- Preferred name: ISOQUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 210.51
- LogP: -0.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

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

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

## Query Molecule B
- Canonical SMILES: O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL459260
- Molecule type: Small molecule
- Molecular weight: 616.48
- Heavy atoms: 44
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 16
- TPSA: 277.27
- LogP: 0.44
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Target name: CWR22R
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(c1ccc(OCC2CCN(CC3CCN(C4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccc(OC[C@H](O)CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL5421472
- Molecular weight: 854.49
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.96
- LogP: 5.86
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CC(C)(c1ccc(OCC2CCN(CC3CCN(C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)cc1)c1ccc(OC[C@H](O)CCl)cc1
- Properties:
- ChEMBL ID: CHEMBL5438585
- Molecular weight: 854.49
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 131.96
- LogP: 5.86
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mitochondrial translation in human COMI cells assessed as decrease in COX2 expression level at 0.5 to 5 uM incubated for 48 hrs by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: COMI
- Target name: COMI
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C\[C@@H](O)C[C@@H](F)Cc2nc(co2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1
- Properties:
- ChEMBL ID: CHEMBL4455473
- Molecule type: Unknown
- Molecular weight: 531.63
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 121.97
- LogP: 3.3
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL1200649
- Preferred name: QUINUPRISTIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1022.24
- Heavy atoms: 73
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 231.2
- LogP: 2.32
- Rotatable bonds: 10
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNFalpha-stimulated NFkappaB (unknown origin) expressed in mouse NIH-3T3-KBFLuc cells preincubated for 15 mins followed by TNFalpha stimulation for 6 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(C(C)C)ccc(C)c2cc1O
- Properties:
- ChEMBL ID: CHEMBL451475
- Molecule type: Small molecule
- Molecular weight: 214.31
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.29
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16500; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: CC1=CC[C@H](C(C)C)c2cc(C)c(OC(=O)c3ccc(C)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL4091343
- Molecule type: Small molecule
- Molecular weight: 334.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of compound in DMSO at 15 mg at 55 to 80 degC
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc(-c2ccccn2)cs1)c1cncc(Cl)n1
- Properties:
- ChEMBL ID: CHEMBL4292173
- Molecule type: Small molecule
- Molecular weight: 317.76
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.66
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

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

## Reference Molecule A Other ChEMBL Evidence
- type solubility; text Soluble

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc(-c2ccccn2)cs1)c1cnc(Cl)cn1
- Properties:
- ChEMBL ID: CHEMBL4277026
- Molecule type: Small molecule
- Molecular weight: 317.76
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.66
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: SNU-638
- Target name: SNU-638
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)[C@H]2OC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL404875
- Preferred name: GOMISIN C
- Molecule type: Small molecule
- Molecular weight: 536.58
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 101.91
- LogP: 4.96
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44700; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@](C)(O)C2
- Properties:
- ChEMBL ID: CHEMBL1159658
- Preferred name: GOMISIN A
- Molecule type: Small molecule
- Molecular weight: 416.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.61
- LogP: 3.6
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell growth inhibition incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Cl)cc1)c1cccc2c3ccccc3n(-c3ncccn3)c12
- Properties:
- ChEMBL ID: CHEMBL5196792
- Molecular weight: 383.84
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 5.46
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6690; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc2c3ccccc3n(-c3ncccn3)c12
- Properties:
- ChEMBL ID: CHEMBL5170718
- Molecular weight: 289.29
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 3.27
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Hepatitis C virus genotype 1b NS5B Cdelta21 RNA dependent RNA polymerase expressed in Escherichia coli JM109 (DE3) after 90 mins by scintillation proximity assay in presence of [3H]-UTP
- Assay organism: Hepatitis C virus subtype 1b
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12
- Properties:
- ChEMBL ID: CHEMBL2403341
- Molecule type: Small molecule
- Molecular weight: 451.33
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 5.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: O=c1ncn(Cc2ccc(Cl)cc2F)c2ccc(Oc3ncccc3C(F)(F)F)cc12
- Properties:
- ChEMBL ID: CHEMBL2403336
- Molecule type: Small molecule
- Molecular weight: 449.79
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 5.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Penicillin-binding protein 2
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3746902
- Molecule type: Small molecule
- Molecular weight: 379.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 30.95
- LogP: 5.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20700; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: C[C@]1(/C=C/C[n+]2ccccc2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O.O=S(=O)([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL123481
- Molecule type: Small molecule
- Molecular weight: 486.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 152.83
- LogP: -0.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: B2 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1627325
- Molecule type: Protein
- Molecular weight: 2243.63
- Heavy atoms: 157
- Hydrogen bond donors: 37
- Hydrogen bond acceptors: 34
- TPSA: 1005.41
- LogP: -13.37
- Rotatable bonds: 77
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.03; units nM; pChEMBL 10.47

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL406291
- Preferred name: BRADYKININ
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 1060.23
- Heavy atoms: 76
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 13
- TPSA: 413.78
- LogP: -3.57
- Rotatable bonds: 27
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 10.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(OC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3799847
- Molecule type: Small molecule
- Molecular weight: 459.92
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.39
- LogP: 0.98
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 796; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(C)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL3800360
- Molecule type: Small molecule
- Molecular weight: 439.42
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.16
- LogP: 0.84
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at recombinant human Cb2 receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP levels
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(C)O/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4244186
- Molecule type: Small molecule
- Molecular weight: 371.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 51.05
- LogP: 5.93
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 41.3; units nM; pChEMBL 7.38

## Query Molecule B
- Canonical SMILES: CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N\OCCCC#N)cc1OC2(C)C
- Properties:
- ChEMBL ID: CHEMBL4239190
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 74.84
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of BTK in anti-IgM induced human OCILY7 cells assessed as downregulation of BTK phosphorylation at Y551 residue at 500 nM incubated for 1 hr by immunoblotting analysis
- Assay organism: Homo sapiens
- Assay cell type: OCILY7
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL1873475
- Preferred name: IBRUTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 440.51
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 99.16
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## 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: CNC(=O)c1cnc(S(C)(=O)=O)nc1N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL5589636
- Molecular weight: 599.68
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 171.11
- LogP: 3.26
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0