jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus constellatus clinical isolate by broth microdilution method
- Assay organism: Streptococcus constellatus
- Target name: Streptococcus constellatus
- Target type: ORGANISM
- Target organism: Streptococcus constellatus

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
- Properties:
- ChEMBL ID: CHEMBL1753
- Preferred name: CLINDAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.99
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 102.26
- LogP: 0.39
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.44

## 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 MIC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL532
- Preferred name: ERYTHROMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 733.94
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 193.91
- LogP: 1.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Neuronal acetylcholine receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nccc2c1C1CCC(CC2)N1
- Properties:
- ChEMBL ID: CHEMBL148848
- Molecule type: Small molecule
- Molecular weight: 188.27
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.92
- LogP: 2.13
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Cc1cc([C@@H]2CCCN2C)on1
- Properties:
- ChEMBL ID: CHEMBL274525
- Preferred name: ABT-418
- Molecule type: Small molecule
- Molecular weight: 166.22
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.27
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW480 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1cc(CSC(=S)N2CCOCC2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL561146
- Molecule type: Small molecule
- Molecular weight: 321.42
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 42.68
- LogP: 2.64
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24400; units nM; pChEMBL 4.61

## Query Molecule B
- Canonical SMILES: O=c1c(CSC(=S)N2CCN(Cc3ccccc3)CC2)coc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL561287
- Molecule type: Small molecule
- Molecular weight: 410.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 36.69
- LogP: 4.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CARM1 (unknown origin) using histone H3 (21 to 44 residues) and SAM as substrates by AlphaLISA assay
- Assay organism: Homo sapiens
- Target name: Histone-arginine methyltransferase CARM1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CCN)Cc1ccccc1OC1CCCCC1.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL5542306
- Molecular weight: 335.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.49
- LogP: 3.63
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 292; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CNC[C@@H](O)CN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1
- Properties:
- ChEMBL ID: CHEMBL5566868
- Molecular weight: 394.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 63.19
- LogP: 2.3
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human dopamine D2 receptor expressed in HEK293 cells coexpressing renilla luciferase-fused GalphaoA/GFP10-fused Ggamma2 assessed as inhibition of quinpirole-induced GalphaoA activation by BRET assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
- Properties:
- ChEMBL ID: CHEMBL4093477
- Molecule type: Small molecule
- Molecular weight: 487.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.06
- LogP: 4.54
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4529; units nM; pChEMBL 5.34

## Query Molecule B
- Canonical SMILES: CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCNC(=O)c2cc3ccccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL4068455
- Molecule type: Small molecule
- Molecular weight: 487.65
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.06
- LogP: 4.54
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MM1S cells after 48 hrs by luminometric analysis
- Assay organism: Homo sapiens
- Assay cell type: MM1.S
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(CO)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL498888
- Preferred name: DICERANDROL B
- Molecule type: Small molecule
- Molecular weight: 708.67
- Heavy atoms: 51
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 232.65
- LogP: 3.52
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7300; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL507894
- Preferred name: DICERANDROL C
- Molecule type: Small molecule
- Molecular weight: 750.71
- Heavy atoms: 54
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 238.72
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at Gal4-tagged human PPARalpha ligand binding domain expressed in COS-7 cells measured after overnight incubation by dual-glo luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(Nc3ccccc3)cc2)n1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3318038
- Molecule type: Small molecule
- Molecular weight: 471.03
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.14
- LogP: 7.13
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL264374
- Preferred name: BEZAFIBRATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 361.83
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.63
- LogP: 3.55
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against sensitive L1210 murine leukemia cells by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)N1CC1
- Properties:
- ChEMBL ID: CHEMBL176956
- Molecule type: Small molecule
- Molecular weight: 162.19
- Heavy atoms: 12
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 32.11
- LogP: 1.53
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2100; units nM; pChEMBL 5.68
- type IC50; relation =; value 27100; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)C(CSCC(C#N)NC(=O)Nc1ccccc1)C(=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL369261
- Molecule type: Small molecule
- Molecular weight: 350.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.05
- LogP: 0.26
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity in Sprague-Dawley rat brain assessed as inhibition of lipid peroxidation
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Brain
- Target type: TISSUE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(=S)[nH]c2c1C(c1ccccc1)C1=C(N2)/C(=C/c2ccccc2)CCC1
- Properties:
- ChEMBL ID: CHEMBL490054
- Molecule type: Small molecule
- Molecular weight: 399.52
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.68
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## 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: CCSc1nc2nc3c(c(-c4ccc(Cl)cc4)c2c(=O)n1C)CCC/C3=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL476233
- Molecule type: Small molecule
- Molecular weight: 508.47
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.78
- LogP: 7.29
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant VHR expressed in Escherichia coli
- Target name: Dual specificity protein phosphatase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1cccc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1672295
- Molecule type: Small molecule
- Molecular weight: 508.55
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.42
- LogP: 2.27
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8900; units nM; pChEMBL 5.05

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL1672292
- Molecule type: Small molecule
- Molecular weight: 512.97
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.19
- LogP: 2.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of microtubule depolymerisation in rat A-10 cell line measured after 18 hrs by indirect immunofluorescence method
- Assay organism: Rattus norvegicus
- Assay cell type: A10
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3c2CCC3)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4751710
- Molecule type: Unknown
- Molecular weight: 319.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 4.2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C)c2nc(C)nc3c2CC(C)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL1852676
- Molecule type: Small molecule
- Molecular weight: 283.38
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.25
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Calcium load-activated calcium channel
- 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 = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 21.93; units nM; pChEMBL 7.66

## 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: 6.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: B2 bradykinin receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
- Properties:
- ChEMBL ID: CHEMBL383167
- Molecule type: Small molecule
- Molecular weight: 721.75
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 138.17
- LogP: 4.52
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.2; units nM; pChEMBL 9.7

## Query Molecule B
- Canonical SMILES: Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1.O=C([O-])C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1956722
- Molecule type: Small molecule
- Molecular weight: 862.8
- Heavy atoms: 57
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 158.27
- LogP: 4.41
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 10.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory)
- Assay organism: Trypanosoma brucei brucei strain 927/4 GUTat10.1
- Target name: Methionyl-tRNA synthetase, putative
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma brucei brucei (strain 927/4 GUTat10.1)

## Reference Molecule A
- Canonical SMILES: O=C(OC(C(=O)c1c[nH]c2ccccc12)c1ccccc1)c1cnccn1
- Properties:
- ChEMBL ID: CHEMBL1722377
- Molecule type: Small molecule
- Molecular weight: 357.37
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.94
- LogP: 3.74
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; value 32274; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)Cc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL2137197
- Molecule type: Small molecule
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 78.03
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
- Properties:
- ChEMBL ID: CHEMBL271811
- Molecule type: Small molecule
- Molecular weight: 506.6
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 100.49
- LogP: 2.77
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.26; units nM; pChEMBL 9.59

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
- Properties:
- ChEMBL ID: CHEMBL270918
- Molecule type: Small molecule
- Molecular weight: 490.6
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.26
- LogP: 2.69
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 9.57