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 MEK1/2 in rat IEC6 cells assessed as reduction in ERK1/2 loop phosphorylation dosed 30 mins before to stimulation with 10% serum for 5 mins by immunoblotting method
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: Dual specificity mitogen-activated protein kinase kinase MEK1/2
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2cc(=O)c3cc(Cl)cc(NCC[C@H](O)CO)c3o2)c1N
- Properties:
- ChEMBL ID: CHEMBL3326326
- Molecule type: Small molecule
- Molecular weight: 404.85
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.95
- LogP: 2.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: COc1cccc(-c2cc(=O)c3cccc(NCC[C@H](O)CO)c3o2)c1N
- Properties:
- ChEMBL ID: CHEMBL3326332
- Molecule type: Small molecule
- Molecular weight: 370.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.95
- LogP: 2.21
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against wild type HIV1 3B infected in human MT4 cells assessed as cell viability by MTT assay in presence of human serum albumin
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COCCN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC12
- Properties:
- ChEMBL ID: CHEMBL2314673
- Molecule type: Small molecule
- Molecular weight: 444.46
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.11
- LogP: 0.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20.3; units nM; pChEMBL 7.69

## Query Molecule B
- Canonical SMILES: CN1CCCN2C(=O)c3c(O)c(=O)c(C(=O)NCc4ccc(F)cc4)cn3CC12
- Properties:
- ChEMBL ID: CHEMBL2314690
- Molecule type: Small molecule
- Molecular weight: 400.41
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.88
- LogP: 0.74
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.79
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human OE33 cells assessed as increase in fluorescence intensity at 1.25 uM measured after 15 mins by microscopic method
- Assay organism: Homo sapiens
- Assay cell type: OE33
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)N(CCCCCC(=O)NO)CC(=O)NCc3ccccc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL4437165
- Molecule type: Unknown
- Molecular weight: 526.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: 3.28
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NCc3ccccc3)Cc3ccc(C(=O)Nc4ccccc4N)cc3)cccc12
- Properties:
- ChEMBL ID: CHEMBL4543077
- Molecule type: Unknown
- Molecular weight: 621.76
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 124.84
- LogP: 5.25
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: solubility
- Label type: binary
- Binary semantics: soluble
- Assay description: Solubility of compound in Luria-Bertani medium at 200 uM
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: COc1cnc(Cl)cc1C(=O)NNC(=O)c1c(OC)cc(OC)c2c(-c3ccc(Br)cc3)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3759392
- Molecule type: Small molecule
- Molecular weight: 559.8
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 114.57
- LogP: 4.75
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.23

## 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: COc1cc(OC)c2c(-c3ccc(Br)cc3)c[nH]c2c1C(=O)NNC(=O)c1ccc[nH]1
- Properties:
- ChEMBL ID: CHEMBL3758467
- Molecule type: Small molecule
- Molecular weight: 483.32
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.24
- LogP: 4.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Reovirus
- Assay organism: Reovirus sp.
- Target name: Reovirus sp.
- Target type: ORGANISM
- Target organism: Reovirus sp.

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(=O)c(Cc3c(OC(C)=O)ccc4ccc(=O)oc34)c(N(C)C)oc2c1
- Properties:
- ChEMBL ID: CHEMBL258835
- Molecule type: Small molecule
- Molecular weight: 435.43
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 99.19
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.27

## 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: CC(=O)c1ccc(N2CCN(Cc3c(O)ccc4c(C)cc(=O)oc34)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL407150
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.99
- LogP: 3.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membranes
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C/C=C/I
- Properties:
- ChEMBL ID: CHEMBL2113650
- Molecule type: Small molecule
- Molecular weight: 480.17
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 5.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H]1C(c2ccc(I)cc2)C[C@H]2CCC1N2Cc1ccccc1C
- Properties:
- ChEMBL ID: CHEMBL611181
- Molecule type: Small molecule
- Molecular weight: 475.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 7.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
- 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: COc1cccc(C2(O)CCN(CCc3cccc(C(F)(F)F)c3)CC2CN(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5277743
- Molecular weight: 436.52
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 35.94
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2227; units nM; pChEMBL 5.65

## Query Molecule B
- Canonical SMILES: CN(C)CC1CN(C(=O)Cc2ccccc2)CCC1(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5270488
- Molecular weight: 352.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 2.53
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to alpha2A-adrenergic receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha-2A adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CN2CCC[C@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL4062780
- Molecule type: Small molecule
- Molecular weight: 459.01
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.33
- LogP: 4.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.67

## 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=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC23CCCN2CCC3)cc1F
- Properties:
- ChEMBL ID: CHEMBL4061793
- Molecule type: Small molecule
- Molecular weight: 430.96
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 74.33
- LogP: 3.78
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photodynamic inactivation of Actinomyces naeslundii T14V assessed as reduction of log10 CFU at 1 to 250 uM preincubated for 10 secs followed by irradiation with 150 j/cm'2 for 120 secs measured after 48 hrs by agar plating method
- Assay organism: Actinomyces naeslundii
- Target name: Actinomyces naeslundii
- Target type: ORGANISM
- Target organism: Actinomyces naeslundii

## Reference Molecule A
- Canonical SMILES: C[N+](C)(C)CC1=Cc2cccc3cccc(c23)C1=O.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3299029
- Molecule type: Small molecule
- Molecular weight: 287.79
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.07
- LogP: 0.13
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## 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=C1C(C[n+]2ccccc2)=Cc2cccc3cccc1c23.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL3299127
- Molecule type: Small molecule
- Molecular weight: 307.78
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.95
- LogP: 0.41
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against p21+/+ human HCT116 cells
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCNc1cccc(-c2ccnc3c(C(=O)c4cccs4)cnn23)c1
- Properties:
- ChEMBL ID: CHEMBL505066
- Molecule type: Small molecule
- Molecular weight: 390.51
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 59.29
- LogP: 5.29
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CC(C)CC(=O)Nc1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F
- Properties:
- ChEMBL ID: CHEMBL456628
- Molecule type: Small molecule
- Molecular weight: 422.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.36
- LogP: 4.81
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]SCH-23390 from dopamine D1-like receptor in porcine striatal homogenates after 30 mins by scintillation counting
- Assay organism: Sus scrofa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cl.Oc1cc2c(cc1O)[C@H]1c3cc(C(F)(F)F)ccc3CN[C@@H]1CO2
- Properties:
- ChEMBL ID: CHEMBL1933240
- Molecule type: Small molecule
- Molecular weight: 373.76
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.72
- LogP: 3.53
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 570; units nM; pChEMBL 6.24

## Query Molecule B
- Canonical SMILES: Cl.Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CS2
- Properties:
- ChEMBL ID: CHEMBL1933241
- Molecule type: Small molecule
- Molecular weight: 321.83
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 52.49
- LogP: 3.23
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKCalpha by scintillation proximity assay
- Target name: Protein kinase C alpha type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccc(F)cc3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2153755
- Molecule type: Small molecule
- Molecular weight: 456.48
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.22
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.5; units nM; pChEMBL 8.35

## Query Molecule B
- Canonical SMILES: Cc1cccc2c(C3=C(c4nc(N5CCN(C)CC5)nc5ccccc45)C(=O)NC3=O)c[nH]c12
- Properties:
- ChEMBL ID: CHEMBL2151411
- Molecule type: Small molecule
- Molecular weight: 452.52
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 94.22
- LogP: 2.74
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIP5Kbeta (unknown origin)
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4-phosphate 5-kinase type-1 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(=O)C3CCOCC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5171272
- Molecular weight: 430.51
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.35
- LogP: 4.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOC1
- Properties:
- ChEMBL ID: CHEMBL203535
- Molecule type: Small molecule
- Molecular weight: 360.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 3.86
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LXFA 629L cells by propidium iodide-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: LXFA 629L
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCC/[N+]([O-])=N/[C@@H](COC)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2152473
- Preferred name: ELAIOMYCIN H
- Molecule type: Small molecule
- Molecular weight: 259.35
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.75
- LogP: 1.81
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCCCCC/C=C\[N+]([O-])=N\[C@@H](COC)[C@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2152468
- Preferred name: ELAIOMYCIN
- Molecule type: Small molecule
- Molecular weight: 258.36
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.89
- LogP: 2.83
- Rotatable bonds: 10
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of rat recombinant calpain-1 protease core expressed in Escherichia coli BL21(DE3) assessed as cleavage of (EDANS)-EPLFAERK-(DABCYL) at 100 uM in presence of CaCl2 by fluorescence spectrometer
- Assay organism: Rattus norvegicus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](NC(=O)C/N=C1\N[C@@H](C)[C@@H](C(=O)NC(C)(C)C)N2CCC[C@H]12)C(=O)N[C@H](CCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3819514
- Molecule type: Small molecule
- Molecular weight: 537.71
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 178.25
- LogP: -0.04
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.2

## 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)C[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2[C@H](C(=O)NC(C)(C)C)[C@H](C)NC(=O)[C@H](CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3819476
- Molecule type: Small molecule
- Molecular weight: 622.81
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 203.86
- LogP: -0.98
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1