jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse AT84 cells assessed as inhibition of cell growth at 10 uM after 3 days by SRB assay
- Assay organism: Mus musculus
- Assay cell type: AT84
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)Nc1ccc(COC(=O)N[C@@H]2C[C@@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)O[C@H](C)[C@@H]2O)cc1)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL1819358
- Molecule type: Small molecule
- Molecular weight: 1267.35
- Heavy atoms: 93
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 19
- TPSA: 348.21
- LogP: 8.96
- Rotatable bonds: 15
- Ring count: 12
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.03

## 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)N[C@@H]1C[C@@H](O[C@H]2C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c42)C(=O)c2c(OC)cccc2C5=O)O[C@H](C)[C@@H]1O)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL1819355
- Molecule type: Small molecule
- Molecular weight: 1118.21
- Heavy atoms: 82
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 309.88
- LogP: 7.21
- Rotatable bonds: 12
- Ring count: 11
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against 3D culture of human OV90 cells assessed as decrease in cell viability after 6 days by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: OV-90
- Target name: OV-90
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL4215649
- Molecule type: Small molecule
- Molecular weight: 416.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 85.37
- LogP: 0.53
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 43900; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4206272
- Molecule type: Small molecule
- Molecular weight: 478.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 94.37
- LogP: 3.31
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human C-terminal His10-tagged cathepsin E (Gln18 to Pro396 residues) using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate pretreated for 15 mins followed by substrate addition measured at 5 mins interval for 120 mins by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Cathepsin E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL296588
- Preferred name: PEPSTATIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 685.9
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 223.26
- LogP: 1.47
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
- Properties:
- ChEMBL ID: CHEMBL568553
- Preferred name: GRASSYSTATIN B
- Molecule type: Small molecule
- Molecular weight: 1188.47
- Heavy atoms: 84
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 17
- TPSA: 351.81
- LogP: 0.88
- Rotatable bonds: 34
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to rat recombinant C-terminal His-tagged calpain-2 C105S mutant expressed in Escherichia coli BL21(DE3) at 25 to 50 uM in presence of CaCl2 and trypsin by MALDI-TOFpeptide fingerprinting method
- 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](CSC2CC(=O)N(c3cccc(C(=O)c4ccccc4)c3)C2=O)[C@@H](C(=O)NC(C)(C)C)N2CCC[C@H]12)C(=O)N[C@H](CCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3819354
- Molecule type: Small molecule
- Molecular weight: 847.05
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 232.7
- LogP: 2.24
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- 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 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](CSC2CC(=O)N(c3cccc(C(=O)c4ccccc4)c3)C2=O)NC(=O)[C@H](CCCCN)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3818457
- Molecule type: Small molecule
- Molecular weight: 932.16
- Heavy atoms: 66
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 258.31
- LogP: 1.29
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.09

## 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: Cytotoxicity against TAMH assessed as reduction in cell viability after 24 hrs by cell titer glo based luminescence assay
- Assay organism: Mus musculus
- Assay cell type: TAMH
- Target name: TAMH
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL450786
- Preferred name: PHA-665752
- Molecule type: Small molecule
- Molecular weight: 641.62
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.58
- LogP: 6.11
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

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

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

## Query Molecule B
- Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4534023
- Molecule type: Unknown
- Molecular weight: 873.64
- Heavy atoms: 55
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 108.13
- LogP: 5.13
- Rotatable bonds: 11
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In-Vitro Human Glycolate Oxidase (hGOX) Assay: The in-vitro glycolate oxidase assay was performed using recombinant full-length human hydroxyacid oxidase 1 (HAO1), the equivalent of hGOX. The enzyme was obtained from AbCam (Catalog #ab113144) and was purified using conventional chromatography to >95% purity. Purified HAO1 was dissolved in assay buffer consisting of 10 mM NaCl, 110 mM KCl, 2 mM MgCl2, 50 mM HEPES (pH 7.4) and 0.01% Triton X-100. The assay used Corning 3575 384-well flat bottom, low flange, non-binding surface, black polystyrene plates.To determine HAO1 inhibition, 2 μL of compound concentrations in 100% DMSO were added to 28 μL of 36 nM HAO1 and incubated at room temperature for 10 min. Subsequently 40 μL of 100 μM Amplex red/0.2 U/mL horseradish peroxidase (HRP) was added followed by 10 μL of 680 μM glycolate (pH 7.4). Thus, final concentrations in the 80 μL reaction well were 12.5 nM HAO1, 50 μM Amplex Red, 0.1 U/mL HRP, and 85 μM glycolate in a final concentration of 2.5% DMSO. The fluorescence signal was measured every 53 seconds using a GENios microplate reader (Tecan) with Ex=530±10 nm and Em=585±10 nm. Linear data were plotted to calculate the reaction velocity values.
- Assay organism: Homo sapiens
- Target name: 2-Hydroxyacid oxidase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(C2CCC2)ccc1Oc1cnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL5854159
- Molecular weight: 215.26
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.8
- LogP: 2.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22; units nM; pChEMBL 7.66; comment 1184170

## Query Molecule B
- Canonical SMILES: COc1cc(OC)cc(-c2cccc(Oc3cnn[nH]3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL5841118
- Molecular weight: 297.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.26
- LogP: 3.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was determined using [3H]LSD as radioligand
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 5A
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL92139
- Molecule type: Small molecule
- Molecular weight: 328.44
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.31
- LogP: 2.98
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: NCCc1cccc2c1ccn2S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL125745
- Molecule type: Small molecule
- Molecular weight: 300.38
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.09
- LogP: 2.38
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human U87 cells assessed as viability in presence of beta glucuronidase
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c([N+](=O)[O-])c3)[C@H]1[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL1096221
- Molecule type: Small molecule
- Molecular weight: 782.88
- Heavy atoms: 56
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 218.59
- LogP: 4.23
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL254129
- Preferred name: CYCLOPAMINE
- Molecule type: Small molecule
- Molecular weight: 411.63
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 5
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LXFL 529L cells by propidium iodide staining
- Assay organism: Homo sapiens
- Assay cell type: LXFL 529L
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834207
- Preferred name: HYDRAZIDOMYCIN A
- Molecule type: Small molecule
- Molecular weight: 452.72
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 7.46
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2120; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: CCCCCCC/C=C\CCCCC/C=C\N(NC(=O)COC)C(=O)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL1834208
- Preferred name: HYDRAZIDOMYCIN B
- Molecule type: Small molecule
- Molecular weight: 478.76
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.64
- LogP: 8.01
- Rotatable bonds: 23
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Nuclear factor erythroid 2-related factor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(/C=C\c1ncccc1Cl)c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4746979
- Molecule type: Unknown
- Molecular weight: 314.19
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.86

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: O=S(=O)(/C=C\c1ncccc1F)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4756295
- Molecule type: Unknown
- Molecular weight: 297.74
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.03
- LogP: 3.32
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 infected in HEK293T cells assessed as reduction in viral replication measured after 48 hrs post transfection by MAGI assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HEK-293T
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NCCCCN(C[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL3627858
- Molecule type: Small molecule
- Molecular weight: 457.64
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.56
- LogP: 2.16
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: NCCCCN(C[C@H]1CN(C(=O)c2ccccc2)CCN1)[C@H]1CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL3627793
- Molecule type: Small molecule
- Molecular weight: 421.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.49
- LogP: 2.61
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to the (Bovine immuno virus) BIV TAR RNA target was determined by fluorescence binding study
- Assay organism: Bos taurus
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL415123
- Molecule type: Protein
- Molecular weight: 1963.3
- Heavy atoms: 138
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 28
- TPSA: 1011.12
- LogP: -14.92
- Rotatable bonds: 67
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1.32; units nM; pChEMBL 8.88

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(=O)[C@@H](N)CS
- Properties:
- ChEMBL ID: CHEMBL2370881
- Molecule type: Protein
- Molecular weight: 1909.27
- Heavy atoms: 133
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 29
- TPSA: 955.01
- LogP: -14.85
- Rotatable bonds: 63
- Ring count: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 808; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CN(C)C/C=C/C(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5439517
- Molecular weight: 479.58
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 117
- LogP: 2.86
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: ATPase family AAA domain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3585452
- Molecule type: Small molecule
- Molecular weight: 349.44
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.7
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## 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: CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O
- Properties:
- ChEMBL ID: CHEMBL4473637
- Molecule type: Unknown
- Molecular weight: 468.96
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.89
- LogP: 2.17
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1