jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of androgen receptor translocation from cytoplasm to nucleus in human LNCAP cells at 10 uM after 12 hrs in presence of R1881 by DAPI staining-based immunofluorescence microscopic method
- Assay organism: Homo sapiens
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)Nc1cc2c(cc1F)CC1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=S)N1C2
- Properties:
- ChEMBL ID: CHEMBL4161910
- Molecule type: Small molecule
- Molecular weight: 492.45
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.67
- LogP: 4.34
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.51

## 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: CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
- Properties:
- ChEMBL ID: CHEMBL1082407
- Preferred name: ENZALUTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.44
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.44
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of SQSTM1-dependent intracellular redistribution of GFP-tagged PDE4A4 assessed as maximal accretion of enzyme into foci up to 100 uM
- Target name: 3',5'-cyclic-AMP phosphodiesterase 4A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H]2CNC(=O)C2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2158065
- Molecule type: Small molecule
- Molecular weight: 221.26
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 1.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.84

## 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: COc1ccc([C@H]2CNC(=O)C2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2158066
- Molecule type: Small molecule
- Molecular weight: 221.26
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 1.31
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in Escherichia coli pBR322 assessed as supercoiled DNA cleavage at 25 uM after 24 hrs by agarose gel electrophoresis
- Assay organism: Escherichia coli
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C1=C(N2CCCC2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL2032082
- Molecule type: Small molecule
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.61
- LogP: 3.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.86

## 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=C1C(c2ccccc2)=C(N2CCCC2)C(=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL2032081
- Molecule type: Small molecule
- Molecular weight: 303.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 37.38
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP2J2
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2J2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL608263
- Molecule type: Small molecule
- Molecular weight: 423.3
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.87
- LogP: 4.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL589135
- Molecule type: Small molecule
- Molecular weight: 379.29
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 4.75
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human Arg1 at 200 uM using thio-arginine substrate incubated for 30 mins by Ellman's reagent based assay
- Assay organism: Homo sapiens
- Target name: Arginase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2C(F)(F)F)cc(=O)c1O
- Properties:
- ChEMBL ID: CHEMBL4551356
- Molecule type: Unknown
- Molecular weight: 367.24
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 144.85
- LogP: 1.64
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.55

## 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: Cc1cc(-c2noc(=O)[nH]2)ccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4444029
- Molecule type: Unknown
- Molecular weight: 329.27
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 149.28
- LogP: 1.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a baculovirus expression system in Sf9 cells. An acetylated fluorogenic peptide, RHKKAc, derived from residues 379-382 of p53 was used as substrate. The reaction buffer was made up of 50 mM Tris-HCl pH 8, 127 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/mL BSA, and a final concentration of 1% DMSO. Compounds were delivered in DMSO and delivered to enzyme mixture with preincubation of 5-10 min followed by substrate addition and incubation for 2 h at 30° C. Trichostatin A and developer were added to quench the reaction and generate fluorescence, respectively. Dose-response curves were generated starting at 30 μM compound with three-fold serial dilutions to generate a 10-dose plot. IC50 values were then generated from the resulting plots, and the values expressed are the average of duplicate trials±standard deviation.
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2179618
- Preferred name: NEXTURASTAT A
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.67
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3020; units nM; pChEMBL 5.52; comment 780206

## Query Molecule B
- Canonical SMILES: COCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2179617
- Molecule type: Small molecule
- Molecular weight: 343.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.9
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MV cells assessed as inhibition of cell proliferation by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: MV
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C#CC(=O)N1C(C(C)(C)C)SC[C@@H]1C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL3616932
- Molecule type: Small molecule
- Molecular weight: 269.37
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 46.61
- LogP: 1.5
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.02

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type human partial length ALK (I1088 to E1409 residues) expressed in mammalian expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3809489
- Preferred name: BEMCENTINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 506.66
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 97.78
- LogP: 4.88
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.38

## 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 IC50; relation =; value 530; units nM; pChEMBL 6.28

## Query Molecule B
- Canonical SMILES: CNc1ncc2c(-c3ccc(N4CCN(C)CC4)cc3)nn(CC3CCCC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL4218175
- Molecule type: Small molecule
- Molecular weight: 405.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 62.11
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HelaM cells assessed as reduction in cell viability after 24 hrs by DAPI staining-based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: M-HeLa
- Target name: M-HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)[C@]3(C)CCC[C@@]4(C)[C@@H]5CC[C@@]6(C)C[C@]5(CC[C@@H]43)CC6=O)nn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4760863
- Molecule type: Unknown
- Molecular weight: 657.76
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 12
- TPSA: 162.21
- LogP: 4.02
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)[C@]3(C)CCC[C@@]4(C)[C@@H]5CC[C@@]6(C)C[C@]5(CC[C@@H]43)CC6=O)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4763448
- Molecule type: Unknown
- Molecular weight: 729.82
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 188.51
- LogP: 3.95
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against Sprague-Dawley rat microglial cells assessed as inhibition of LPS-induced TNF-alpha production at 1 to 10 uM pretreated with compound for 1 hr followed by LPS stimulation for 24 hrs by ELISA
- Assay organism: Rattus norvegicus
- Assay cell type: Microglia
- Target name: Microglia
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## 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: COc1ccc(/C=C/C(=O)/C(CC(=O)OC(C)(C)C)=C(O)/C=C/c2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5415201
- Molecular weight: 450.53
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 5.54
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of myoblast differentiation in mouse C2C12 cells assessed as formation of strand-like multi-nucleated muscle fibers at 5 uM incubated for 72 hrs by immunofluorescence analysis
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: C2C12
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL27759
- Preferred name: ENTINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 376.42
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.34
- LogP: 3.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(CNC(=O)OC2CCN(S(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5411315
- Molecular weight: 598.55
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.83
- LogP: 4.3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against multidrug resistant Enterococcus faecalis ATCC 51299 at 2 to 4 times MIC measured after 8 to 12 hrs by time-kill assay
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CCCCCCc1c(-c2ccc(OCCCCNCCCN)cc2OCCCCNCCCN)oc2cc(OC)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5566212
- Molecular weight: 640.87
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 154.23
- LogP: 5.49
- Rotatable bonds: 25
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.08

## 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: CCCCCCc1c(-c2ccc(OCCCCN(C)C)cc2OCCCCN(C)C)oc2cc(OC)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5560242
- Molecular weight: 582.78
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 84.61
- LogP: 6.74
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*0101 mutant allele after 2 hrs by TMB + substrate-chromogen based assay
- Assay organism: Homo sapiens
- Target name: HLA class II histocompatibility antigen, DRB1-15 beta chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCN)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4284706
- Molecule type: Unknown
- Molecular weight: 1795.12
- Heavy atoms: 127
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 23
- TPSA: 698.95
- LogP: -4.83
- Rotatable bonds: 52
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 355; units nM; pChEMBL 6.45

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCNC(=O)CCSSCC(=O)NCCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4292594
- Molecule type: Unknown
- Molecular weight: 2265.69
- Heavy atoms: 159
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 30
- TPSA: 797.53
- LogP: -1.41
- Rotatable bonds: 65
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human trypsin
- Target name: Serine protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2c(c1)C(CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2
- Properties:
- ChEMBL ID: CHEMBL341979
- Molecule type: Small molecule
- Molecular weight: 449.54
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 151.16
- LogP: 2.82
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 400; units nM; pChEMBL 6.4
- type Ki; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc2ncn(CC(=O)c3ccc(-c4ccccc4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL343784
- Molecule type: Small molecule
- Molecular weight: 354.41
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 84.76
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 6.5