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: Antiproliferative activity against chinese hamster R2 cells expressing human PCFT4 assessed as inhibition of cell growth incubated for 96 hrs by CellTiter-Blue cell viability assay
- Assay organism: Cricetulus griseus
- Assay cell type: R2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2nc(N)[nH]c(=O)c2c1CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5433810
- Molecular weight: 441.44
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.26
- LogP: 0.97
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.66; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5416929
- Molecular weight: 445.41
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 191.26
- LogP: 0.81
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.59
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: delta Tm
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
- Properties:
- ChEMBL ID: CHEMBL5308250
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.92
- LogP: 2.61
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.9

## 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 delta Tm; relation =; value -0.12; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
- Properties:
- ChEMBL ID: CHEMBL5306285
- Molecular weight: 486.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.52
- LogP: 3.18
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat brain GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current by two electrode voltage clamp method
- Assay organism: Rattus norvegicus
- Target name: Glutamate NMDA receptor; Grin1/Grin2a
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC12CC3CC(C)(C1)CC(NCCCCNCCCCNC(=N)N)(C3)C2.Cl
- Properties:
- ChEMBL ID: CHEMBL4218368
- Molecule type: Small molecule
- Molecular weight: 400.06
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 85.96
- LogP: 3.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 379; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
- Properties:
- ChEMBL ID: CHEMBL1699
- Preferred name: MEMANTINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 215.77
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 3.12
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human AR-negative PC-3 cells assessed as cell growth inhibition incubated for 3 days by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOc2ccc(Cl)cc2C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5171460
- Molecular weight: 885.82
- Heavy atoms: 60
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 211.56
- LogP: 5.81
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2340; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1448
- Preferred name: NICLOSAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 327.12
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.47
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration required to inhibit the extent of glutamate-dependent tubulin polymerization by 50% at 37 degrees C(1 mM MgCl2)
- Assay organism: Bos taurus
- Target name: Tubulin
- Target type: PROTEIN FAMILY
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCCc2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL10215
- Molecule type: Small molecule
- Molecular weight: 332.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL18981
- Preferred name: THIOCOLCHICINE
- Molecule type: Small molecule
- Molecular weight: 415.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.86
- LogP: 3.58
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against VSV-G pseudotyped HIV1 harboring integrase G118R mutant infected in HOS cells pretreated with cells for 3 hrs followed by viral infection measured after 48 hrs by luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: COC(=O)CCc1cnc2c(c1)c(NCCO)c(C(=O)NCc1ccc(F)cc1F)c(=O)n2O
- Properties:
- ChEMBL ID: CHEMBL4090680
- Molecule type: Small molecule
- Molecular weight: 476.44
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.78
- LogP: 1.35
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4.8; units nM; pChEMBL 8.32

## Query Molecule B
- Canonical SMILES: CC(=O)OCCCCCc1cnc2c(c1)c(NCCO)c(C(=O)NCc1ccc(F)cc1F)c(=O)n2O
- Properties:
- ChEMBL ID: CHEMBL4069671
- Molecule type: Small molecule
- Molecular weight: 518.52
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.78
- LogP: 2.52
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha-3-beta-3-gamma-2 expressed in L(tk) cells by [3H]Ro-151788 displacement.
- Target name: GABA-A receptor; alpha-3/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1csc(-c2cc(-c3ccc(Cl)cc3)c3n(c2=O)CCCc2ccncc2-3)n1
- Properties:
- ChEMBL ID: CHEMBL295027
- Molecule type: Small molecule
- Molecular weight: 419.94
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 47.78
- LogP: 5.61
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: Cc1csc(-c2cc(-c3ccn(C)n3)c3n(c2=O)CCCc2ccncc2-3)n1
- Properties:
- ChEMBL ID: CHEMBL48782
- Molecule type: Small molecule
- Molecular weight: 389.48
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.6
- LogP: 3.69
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GABA aminotransferase in mouse brain homogenates using GABA and alpha-ketoglutarate as substrates preincubated for 30 mins followed by beta-NADP addition and measured for 20 mins by spectrophotometric method
- Assay organism: Mus musculus
- Assay tissue: Brain
- Target name: 4-aminobutyrate aminotransferase, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2ccc(Cl)cc2s1)NN1C(=O)CSC1c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4521189
- Molecule type: Unknown
- Molecular weight: 473.79
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 74.33
- LogP: 5.57
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15260; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(Nc1nc2ccc(Cl)cc2s1)NN1C(=O)C(Cl)C1c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4569177
- Molecule type: Unknown
- Molecular weight: 476.17
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.33
- LogP: 5.48
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
- Properties:
- ChEMBL ID: CHEMBL49
- Preferred name: BUSPIRONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 385.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 69.64
- LogP: 2.09
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 87; units nM; pChEMBL 7.06; comment Summarised AC50 (mean value for measurements with a relation sign "="; largest value for measurements with relation sign ">")

## Query Molecule B
- Canonical SMILES: O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL267930
- Preferred name: SPIPERONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 395.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.65
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of protein kinase C
- Assay organism: Rattus norvegicus
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: OCc1csc(-c2ccc(-c3cccs3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL76100
- Molecule type: Small molecule
- Molecular weight: 278.42
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 20.23
- LogP: 4.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.74

## 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 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: O=Cc1csc(-c2ccc(-c3ccc(CO)s3)s2)c1
- Properties:
- ChEMBL ID: CHEMBL308288
- Molecule type: Small molecule
- Molecular weight: 306.43
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 37.3
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for in vitro cytotoxicity against SK-MEL-2 (human melanoma) tumor cell line using sulforhodamine B (SRB) assay; not active (> 100 uM)
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL-2
- Target name: SK-MEL-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1cccc2c(O)nc(-c3ccc(Br)cc3)cc12
- Properties:
- ChEMBL ID: CHEMBL139764
- Molecule type: Small molecule
- Molecular weight: 343.22
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.36
- LogP: 4.44
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)c1cccc2c(O)nc(-c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL140759
- Molecule type: Small molecule
- Molecular weight: 264.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 36.36
- LogP: 3.67
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MEK1 (unknown origin) using ATP and ERK2 K54R as substrate after 60 to 80 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc2[nH]nc(N)c12
- Properties:
- ChEMBL ID: CHEMBL2391619
- Molecule type: Small molecule
- Molecular weight: 158.16
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 78.49
- LogP: 1.02
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300000; units nM; pChEMBL 3.52

## Query Molecule B
- Canonical SMILES: O=c1[nH]ccc2cc(O[C@H]3CCNC3)c(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL2391620
- Molecule type: Small molecule
- Molecular weight: 264.71
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.12
- LogP: 1.92
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CN2C(=O)c3cccc(F)c3C2=O)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4799406
- Molecule type: Unknown
- Molecular weight: 390.37
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 86.71
- LogP: 3.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL191482
- Preferred name: AR-42
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 312.37
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 3.18
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 8.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesiense EATRO3 after 72 hrs by alamar blue assay
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCC(CO)NCCCC
- Properties:
- ChEMBL ID: CHEMBL220120
- Molecule type: Small molecule
- Molecular weight: 313.57
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 5.83
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.31

## 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 EC50; relation =; value 817; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCC(CO)NCC
- Properties:
- ChEMBL ID: CHEMBL1946430
- Molecule type: Small molecule
- Molecular weight: 313.57
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 32.26
- LogP: 5.83
- Rotatable bonds: 18
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against Opioid receptor delta 1 by displacement of radioligand [3H]DSLET in rat brain membrane
- Assay tissue: Brain
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL317264
- Molecule type: Protein
- Molecular weight: 545.64
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 176.64
- LogP: 0.71
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 626; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2371286
- Molecule type: Protein
- Molecular weight: 539.68
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 176.64
- LogP: 1.43
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.74