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 recombinant human renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys(DABCYL)-Arg as substrate incubated for 10 mins prior to substrate addition measured after 90 mins by fluorimetric analysis
- Assay organism: Homo sapiens
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)c1ccccc1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2204741
- Molecule type: Small molecule
- Molecular weight: 613.16
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 139.28
- LogP: 4.11
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.5; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1)C(O)C(C)C.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2204018
- Molecule type: Small molecule
- Molecular weight: 623.19
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 159.51
- LogP: 3
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Cellular uptake in human T24 cells at 5 uM after 4 hrs by FACS analysis in presence of dynasore
- Assay organism: Homo sapiens
- Assay cell type: T-24
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N=C(CCl)NCCNc1c2c(c(NCCNC(=N)CCl)c3sccc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3586304
- Molecule type: Small molecule
- Molecular weight: 531.47
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 129.96
- LogP: 4.11
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.06

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: N=C(CCl)NCCCNc1c2c(c(NCCNC(=N)CCl)c3sccc13)C(=O)c1ccccc1C2=O
- Properties:
- ChEMBL ID: CHEMBL3586306
- Molecule type: Small molecule
- Molecular weight: 545.5
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 129.96
- LogP: 4.5
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PDE7 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CSc1nc2ccccc2c(=O)n1-c1c(F)cccc1F
- Properties:
- ChEMBL ID: CHEMBL1236215
- Molecule type: Small molecule
- Molecular weight: 304.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 34.89
- LogP: 3.39
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: O=c1c2cccc(Cl)c2[nH]c(=S)n1-c1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL1927730
- Molecule type: Small molecule
- Molecular weight: 367.66
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.79
- LogP: 4.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in rat model of carrageenan-induced paw edema assessed as inhibition of hind paw swelling at 15 mg/kg, ip measured after 3 hrs relative to control
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(N2N=C(c3ccccc3)/C(=N\O)C2(O)C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL4792448
- Molecule type: Unknown
- Molecular weight: 413.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.56
- LogP: 2.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## 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: Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(O)(C(F)(F)F)/C2=N/O)cc1
- Properties:
- ChEMBL ID: CHEMBL4777549
- Molecule type: Unknown
- Molecular weight: 428.39
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 128.58
- LogP: 1.95
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence of 10 uM ATP
- Target name: Proto-oncogene tyrosine-protein kinase Src
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c(-c1cccc3[nH]ccc13)nn2C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1242758
- Molecule type: Small molecule
- Molecular weight: 318.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.41
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: CC1CCC(n2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)C1
- Properties:
- ChEMBL ID: CHEMBL1242656
- Molecule type: Small molecule
- Molecular weight: 327.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.85
- LogP: 3.28
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ULK1 (unknown origin) by 32P-ATP radio active assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase ULK1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(Nc3cc(C4CCC4)[nH]n3)nc(Nc3ccc4[nH]cnc4c3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL3605055
- Molecule type: Small molecule
- Molecular weight: 396.46
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 107.2
- LogP: 4.98
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
- Properties:
- ChEMBL ID: CHEMBL3605057
- Molecule type: Small molecule
- Molecular weight: 464.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 91.41
- LogP: 3.65
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of GST-tagged human recombinant full length Grb2 SH2 domain expressed in Escherichia coli JBL21 binding to biotinylated phosphotyrosine-containing peptide by ELISA
- Assay organism: Homo sapiens
- Target name: Growth factor receptor-bound protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1(Cc2ccc(O)cc2)CC=C(O)C1=O
- Properties:
- ChEMBL ID: CHEMBL465605
- Preferred name: VIDALENONONE
- Molecule type: Small molecule
- Molecular weight: 234.25
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.73
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- 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: OCc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL202132
- Preferred name: PARAHYDROXYBENZYL ALCOHOL
- Molecule type: Small molecule
- Molecular weight: 124.14
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 0.88
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested in vitro for cytotoxicity on L1210 leukemic cells by using MTT assay.
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](O)[C@@H](O)C(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL143762
- Molecule type: Small molecule
- Molecular weight: 355.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.92
- LogP: 2.27
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80600; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@H]1OC(=O)O[C@H]1C(C)(C)O2
- Properties:
- ChEMBL ID: CHEMBL343033
- Molecule type: Small molecule
- Molecular weight: 381.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 75.99
- LogP: 3.45
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR Green I dye-based assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=C(C)C(=O)O[C@@H]1C/C(C)=C\[C@@]2(O)C=C(C)[C@H](O2)[C@H]2OC(=O)C(COC(C)=O)=C12
- Properties:
- ChEMBL ID: CHEMBL4125921
- Molecule type: Small molecule
- Molecular weight: 404.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 108.36
- LogP: 1.64
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44330; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(C)/C=C2/OC(=O)C(COC(C)=O)=C21
- Properties:
- ChEMBL ID: CHEMBL4127991
- Molecule type: Small molecule
- Molecular weight: 386.4
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.97
- LogP: 2.64
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human ERH incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Enhancer of rudimentary homolog
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## 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 ED50; relation =; value 806.46; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of cytoplasmic membrane depolarization in Escherichia coli ATCC 25922 at 2 uM up to 5000 secs by DiSC3-5 dye-based fluorescence spectrophotometric method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4474667
- Molecule type: Unknown
- Molecular weight: 3374.41
- Heavy atoms: 239
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 36
- TPSA: 1226.58
- LogP: -2.08
- Rotatable bonds: 104
- Ring count: 7
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.02

## 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: CC[C@H](C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL412927
- Preferred name: MELITTIN
- Molecule type: Protein
- Molecular weight: 2846.51
- Heavy atoms: 201
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 37
- TPSA: 1152.34
- LogP: -9.08
- Rotatable bonds: 97
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human K562 cells assessed as cytochrome c release at 5 uM incubated for 12 hrs by Western blotting method
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1
- Properties:
- ChEMBL ID: CHEMBL2312470
- Molecule type: Small molecule
- Molecular weight: 461.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.48
- LogP: 5.85
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.27

## 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: CCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13
- Properties:
- ChEMBL ID: CHEMBL2312484
- Molecule type: Small molecule
- Molecular weight: 399.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.48
- LogP: 5.02
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: binary
- Binary semantics: activity
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN(C)c1nccc(-c2c[nH]c3ccc(Br)cc23)n1.Cl
- Properties:
- ChEMBL ID: CHEMBL4211747
- Molecule type: Small molecule
- Molecular weight: 353.65
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.81
- LogP: 3.88
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.76

## 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 EC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL4211324
- Molecule type: Small molecule
- Molecular weight: 381.7
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 56.73
- LogP: 4.66
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse ScN2a cells infected with rodent adapted RML scrapie strain assessed as reduction in cell viability at 10 to 100 uM after 21.5 hrs by MTS assay
- Assay organism: Mus musculus
- Assay cell type: ScN2a
- Target name: ScN2a
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(Nc2nnc(-c3cc4cccc(OC)c4oc3=O)s2)c1
- Properties:
- ChEMBL ID: CHEMBL4213201
- Molecule type: Small molecule
- Molecular weight: 411.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 95.71
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc(N)sc2C)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL4210629
- Molecule type: Small molecule
- Molecular weight: 250.32
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.37
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human C-terminal GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorimetry assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
- Properties:
- ChEMBL ID: CHEMBL4633944
- Molecule type: Unknown
- Molecular weight: 486.06
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 5.71
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.19

## 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 3030; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=C(NO)c1ccc(C(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4640986
- Molecule type: Unknown
- Molecular weight: 449.94
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.67
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.06