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 K+-stimulated H(+)/K(+) ATPase in porcine gastric mucosal microsomal fraction assessed as reduction in inorganic phosphate release incubated at 37 degC for 30 mins in presence of ATP by malachine green dye based colorimetry
- Assay organism: Sus scrofa
- Assay tissue: Gastric mucosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNCc1cc(S(=O)(=O)c2ccccc2)n(-c2ccccc2)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3400838
- Molecule type: Small molecule
- Molecular weight: 362.88
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.1
- LogP: 3.45
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CNCc1cn(S(=O)(=O)c2ccc(C)cc2)c(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3400841
- Molecule type: Small molecule
- Molecular weight: 341.44
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.99
- LogP: 2.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Resistant development in Staphylococcus aureus assessed as increase in MIC at sub-MIC in presence of gentamicin measured after 20 passages
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5555370
- Molecular weight: 1514.82
- Heavy atoms: 110
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 15
- TPSA: 638.69
- LogP: -1.24
- Rotatable bonds: 45
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.01

## 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: N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5557728
- Molecular weight: 1514.82
- Heavy atoms: 110
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 15
- TPSA: 638.69
- LogP: -1.24
- Rotatable bonds: 45
- Ring count: 8
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: susceptible
- Assay description: Antibacterial activity against Pseudomonas aeruginosa (ATCC 27853) at concentration 16 uM/ml in dimethylformamide, + = resistant
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)Oc2ccc3ccccc3c2C1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL370370
- Molecule type: Small molecule
- Molecular weight: 298.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.04
- LogP: 4.06
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.74

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

## Reference Molecule A Other ChEMBL Evidence
- type MIC; comment resistant

## Query Molecule B
- Canonical SMILES: N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL371928
- Molecule type: Small molecule
- Molecular weight: 308.29
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.73
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HEK293 cells assessed as reduction in cell viability at 20 uM incubated for 72 hrs by celltiter glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL4438376
- Molecule type: Unknown
- Molecular weight: 472.96
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 143.88
- LogP: 3.54
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## 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: COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)cn1
- Properties:
- ChEMBL ID: CHEMBL4444112
- Molecule type: Unknown
- Molecular weight: 465.95
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 130.05
- LogP: 3.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at androgen receptor W741C mutant expressed in human PC3 cells assessed as stimulation of receptor transactivation at 0.1 to 1 uM by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL409
- Preferred name: BICALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 430.38
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.26
- LogP: 2.88
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.56

## 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: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
- Properties:
- ChEMBL ID: CHEMBL187266
- Preferred name: TANSHINONE IIA
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.25
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at NOD1/TLR4 in human THP-1 cells assessed as reduction in C12-iE-DAP/LPS-induced TNF-alpha secretion at 20 uM preincubated for 1 hr followed by C12-iE-DAP/LPS stimulation and measured after 20 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Cn1c(CCNS(=O)(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL4792350
- Molecule type: Unknown
- Molecular weight: 474.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.09
- LogP: 3.68
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.41

## 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: O=C(Cn1c(CCCNC(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
- Properties:
- ChEMBL ID: CHEMBL4793309
- Molecule type: Unknown
- Molecular weight: 452.56
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 76.02
- LogP: 4.53
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HDAC5 by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1
- Properties:
- ChEMBL ID: CHEMBL2312168
- Molecule type: Small molecule
- Molecular weight: 294.35
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 2.03
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.22; units nM; pChEMBL 8.38

## Query Molecule B
- Canonical SMILES: Cc1cccc(C(=O)NOCCCCCC(=O)NO)c1
- Properties:
- ChEMBL ID: CHEMBL2312164
- Molecule type: Small molecule
- Molecular weight: 280.32
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 87.66
- LogP: 1.72
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of slc26a3 in loperamide-induced constipation model of female CD-1 mouse at 5 mg/kg, po assessed as reduction in pellet number
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4436134
- Molecule type: Unknown
- Molecular weight: 406.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.74
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## 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: Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4544784
- Molecule type: Unknown
- Molecular weight: 417.25
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.74
- LogP: 4.38
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.62

## 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: Cytotoxicity against rat L6 cells assessed as reduction in cell viability measured after 72 hrs by Alamar blue based inverted microscopy analysis
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1OC)CO[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C(CN=C=S)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4634737
- Molecule type: Unknown
- Molecular weight: 547.63
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 83.87
- LogP: 4.85
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)N=C=S
- Properties:
- ChEMBL ID: CHEMBL4633836
- Molecule type: Unknown
- Molecular weight: 221.28
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.66
- LogP: 1.87
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV gp120 binding to CD4 receptor using ELISA assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(C=C(c5cccc(S(=O)(=O)O)c5)c5cccc(S(=O)(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL3138238
- Molecule type: Small molecule
- Molecular weight: 711.04
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 108.74
- LogP: 10.35
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCC=C(c1cccc2cc(S(=O)(=O)O)ccc12)c1cccc2cc(S(=O)(=O)O)ccc12
- Properties:
- ChEMBL ID: CHEMBL103492
- Molecule type: Small molecule
- Molecular weight: 660.9
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 108.74
- LogP: 10.34
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans by micro dilution method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCC/C=C/CC1CC(O)[C@@H](O)[C@@H]2/C(C)=C/[C@H]3C=C[C@H]4O[C@H]4[C@@H]3/C(C)=C/C=C\[C@@H]2C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3780989
- Molecule type: Small molecule
- Molecular weight: 439.6
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.09
- LogP: 3.61
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.46

## 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: CCC/C=C/CC1C/C=C/C=C(C)/C=C/C=C\C(O)C(O)/C=C(C)/C=C/C=C/C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL3781702
- Molecule type: Small molecule
- Molecular weight: 423.6
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.56
- LogP: 5.02
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [35S]GTP-gamma-S binding to human delta opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL413644
- Molecule type: Small molecule
- Molecular weight: 1134.25
- Heavy atoms: 82
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 362.02
- LogP: 2.63
- Rotatable bonds: 30
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 74.13; units nM; pChEMBL 7.13
- type EC50; relation =; value 74; units nM; pChEMBL 7.13

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)N[C@H](Cc1cn(C(=O)OC23CC4CC(CC(C4)C2)C3)c2ccccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL408832
- Molecule type: Small molecule
- Molecular weight: 1212.37
- Heavy atoms: 88
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 362.02
- LogP: 3.8
- Rotatable bonds: 31
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction apoptosis in human HeLa cells at 100 nM after 24 hrs by Annexin V-based flow cytometry analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2c(-c3cccs3)[nH]c3ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1940434
- Molecule type: Small molecule
- Molecular weight: 393.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.55
- LogP: 5.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.46

## 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: COc1cc(Sc2c(-c3cccs3)[nH]c3ccccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1940258
- Molecule type: Small molecule
- Molecular weight: 397.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.48
- LogP: 6.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Ecdysone receptor
- Target type: SINGLE PROTEIN
- Target organism: Spodoptera littoralis

## Reference Molecule A
- Canonical SMILES: Cc1ccc(N(C(=O)c2ccc(Cl)cc2)C2CC(C)N(C(=O)c3ccc(Cl)cc3)c3ccc(C)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL2285681
- Molecule type: Small molecule
- Molecular weight: 543.49
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 8.44
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12882.5; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CCc1ccc(C(=O)NC(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL2286411
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Eu-tagged PD-1(unknown origin) /biotin-tagged PD-L1 (unknown origin) interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Programmed cell death protein 1/Programmed cell death 1 ligand 1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(CN2CCC(NCC(O)(Cn3ccnc3)c3ccc(Cl)cc3Cl)CC2)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5561168
- Molecular weight: 549.55
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 53.32
- LogP: 6.31
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28; units nM; pChEMBL 7.55

## Query Molecule B
- Canonical SMILES: Cc1c(CN2CCC(NCC(O)(Cn3cncn3)c3ccc(Cl)cc3)CC2)cccc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5562102
- Molecular weight: 516.09
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 66.21
- LogP: 5.05
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.8