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 yeast mitochondrial F0F1-ATPase
- Assay organism: Saccharomyces cerevisiae
- Target name: ATP synthase subunit beta, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Saccharomyces cerevisiae S288c

## Reference Molecule A
- Canonical SMILES: COC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL1077466
- Molecule type: Small molecule
- Molecular weight: 1211.49
- Heavy atoms: 85
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 22
- TPSA: 292.58
- LogP: 5.39
- Rotatable bonds: 17
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: COC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](OC(C)=O)[C@@H](C)O2)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL1077467
- Molecule type: Small molecule
- Molecular weight: 1169.45
- Heavy atoms: 82
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 21
- TPSA: 286.51
- LogP: 4.82
- Rotatable bonds: 16
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Metal chelating activity assessed as compound-Mg2+ complex formation by measuring reduction in free cation concentration at 200 uM in presence of 200 uM MgCl2 by colorimetric assay
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: OP(O)(=S)O[C@H]1[C@H](OP(O)(O)=S)[C@@H](OP(O)(O)=S)[C@H](OP(O)(O)=S)[C@@H](OP(O)(O)=S)[C@H]1OP(O)(O)=S
- Properties:
- ChEMBL ID: CHEMBL5614027
- Molecular weight: 756.44
- Heavy atoms: 36
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 298.14
- LogP: -2.43
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.09

## 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)(O)O[C@H]1[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OP(O)(O)=S)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL5612860
- Molecular weight: 676.52
- Heavy atoms: 36
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 17
- TPSA: 367.69
- LogP: -4.47
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: EZH2 biochemical assay (IC50): Compound potencies were assessed through incorporation of 3H-SAM into a biotinylated H3 peptide. Specifically, 30 pM PRC2 containing wt EZH2 (pentameric complex prepared in-house) was pre-incubated with 450 nM SAM, 450 nM 3H-SAM, 2 μM H3K27me3 activating peptide (H2N-RKQLATKAAR(Kme3)SAPATGGVKKP-amide) and compounds (as 10 point duplicate dose response titrations in DMSO, final assay 0.8% DMSO (v/v)) for 3-5 h in 50 mM Tris (pH 8.5), 1 mM DTT, 0.07 mM Brij-35, 0.1% BSA, and 0.8% DMSO in a total volume of 12.5 μl. Reaction was initiated with biotinylated H3 substrate peptide (H2N-RKQLATKAAR(Kmel)SAPATGGVKKP-NTPEGBiot) as a 2 μM stock in 12.5 μl of buffer and allowed to react at room temperature for 18-22 h. Quenching was accomplished by addition of 20 μl of STOP solution (50 mM Tris (pH 8.5), 200 mM EDTA, 2 mM SAH). 35 μl of the quenched solution was transferred to streptavidin coated FlashPlates (PerkinElmer), incubated 1-2 h, washed, and read in a TopCount Reader (PerkinElmer). IC50s were calculated in Genedata Screener using non-linear least square four parameter fits, where the four parameters were IC50, Hill slope, pre-transitional baseline (0% INH), and post-transitional baseline (100% INH).
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(N3CC(F)C3)CC1)O2
- Properties:
- ChEMBL ID: CHEMBL5867872
- Molecular weight: 550.1
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 83.66
- LogP: 5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.09; units nM; pChEMBL 10.04; comment 1149410

## Query Molecule B
- Canonical SMILES: Cc1cc(Cl)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C)(C2CCC(N4CC(OC5CC5)C4)CC2)O3)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5206526
- Molecular weight: 576.52
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.89
- LogP: 5.14
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 10.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human factor 10a
- Assay organism: Homo sapiens
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL1166
- Preferred name: ARGATROBAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 508.65
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 177.71
- LogP: 0.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 53000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL2419745
- Molecule type: Small molecule
- Molecular weight: 533.65
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 148.61
- LogP: 2.51
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida tropicalis ATCC 1369 up to 100 ug/ml after 48 hrs by two-fold broth dilution method
- Assay organism: Candida tropicalis
- Target name: Candida tropicalis
- Target type: ORGANISM
- Target organism: Candida tropicalis

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2c([N+](=O)[O-])c(-c3ccc(F)cc3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL3330496
- Molecule type: Small molecule
- Molecular weight: 386.31
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 102.44
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.54

## 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: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL91
- Preferred name: MICONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 416.14
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 6.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MGC803 cells after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: MGC-803
- Target name: MGC-803
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3354982
- Molecule type: Protein
- Molecular weight: 878.08
- Heavy atoms: 64
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 206.35
- LogP: 2.93
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.18

## 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: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3354983
- Molecule type: Protein
- Molecular weight: 846.04
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 177.33
- LogP: 2.69
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of singlet oxygen photogeneration in aqueous acetonitrile solution of ADPA assessed as photobleaching of anthracene absorption upon irradiation at 2.3 10'-5M at 315 nanometer after 1 hr by UV absorption method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: Cn1c(C(N)=O)cc2c1-c1nc(N)ncc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3909715
- Molecule type: Small molecule
- Molecular weight: 257.3
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.82
- LogP: 0.65
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.78

## 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: CCOC(=O)c1cc2c(n1C)-c1nc(NC3CCCCC3)ncc1CCC2
- Properties:
- ChEMBL ID: CHEMBL3916489
- Molecule type: Small molecule
- Molecular weight: 368.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.04
- LogP: 3.89
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human 5-HT3A receptor W183C mutant after 24 hrs by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 3A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
- Properties:
- ChEMBL ID: CHEMBL1189679
- Preferred name: PALONOSETRON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 296.41
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 2.66
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.8

## 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: CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
- Properties:
- ChEMBL ID: CHEMBL289469
- Preferred name: GRANISETRON
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.16
- LogP: 2.32
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in C57BL/6 mouse laser-induced choroidal neovascularization model assessed as inhibition of neovascularization administered 1% suspension using 3.5 uL topical drop to both eyes every 3 hrs for 9 hrs by microscopic analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cc(C2(CO)CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
- Properties:
- ChEMBL ID: CHEMBL4100555
- Molecule type: Small molecule
- Molecular weight: 432.44
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 127.33
- LogP: 2.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(C2CCOCC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21
- Properties:
- ChEMBL ID: CHEMBL4103383
- Molecule type: Small molecule
- Molecular weight: 446.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 116.33
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.49

## 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 recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cathepsin S
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC1OC(=O)C(C(=O)N[C@@H](CC2CCCCC2)C(=O)NC(COCc2ccccc2)C(=O)C(=O)NCC(=O)OC)=CC1C
- Properties:
- ChEMBL ID: CHEMBL1085981
- Molecule type: Small molecule
- Molecular weight: 655.79
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 166.2
- LogP: 3.07
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42.3; units nM; pChEMBL 7.37

## Query Molecule B
- Canonical SMILES: CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL1085730
- Molecule type: Small molecule
- Molecular weight: 599.71
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 156.97
- LogP: 2.34
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
- Assay organism: Homo sapiens
- Target name: G protein-coupled receptor 88
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3400264
- Molecule type: Small molecule
- Molecular weight: 468.69
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 7.16
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3400259
- Molecule type: Small molecule
- Molecular weight: 447.02
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 6.52
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Protein kinase C beta 2
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL340259
- Preferred name: INDOLYLYLMALEIMIDE 2
- Molecule type: Small molecule
- Molecular weight: 485.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.72
- LogP: 3.23
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21
- Properties:
- ChEMBL ID: CHEMBL340935
- Preferred name: INDOLYLYLMALEIMIDE 1
- Molecule type: Small molecule
- Molecular weight: 486.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 96.61
- LogP: 2.62
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell number at 400 uM after 96 hrs by trypan blue assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1962361
- Molecule type: Small molecule
- Molecular weight: 310.79
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 108.07
- LogP: 0.86
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.25

## 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: N=C(CF)NCCC[C@@H](NC(=O)c1ccccc1C(=O)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2204314
- Molecule type: Small molecule
- Molecular weight: 338.34
- Heavy atoms: 24
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 145.37
- LogP: 0.29
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant cathepsin H by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Pro-cathepsin H
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL486232
- Molecule type: Small molecule
- Molecular weight: 527.69
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.81
- LogP: 3.55
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL212521
- Molecule type: Small molecule
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.91
- LogP: 2.64
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 5.43