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 full-length C-terminal FLAG-tagged HDAC1 expressed in baculovirus expression system using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL483254
- Preferred name: PANOBINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.43
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 77.15
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
- Properties:
- ChEMBL ID: CHEMBL4549278
- Molecule type: Unknown
- Molecular weight: 423.48
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 117.43
- LogP: 1.81
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 8.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-Grb2 Tyrosine kinase SH2 domain binding to [3H]labeled-phosphopeptide (Ac-SpYVNK-NH-C(O)-CH2CH2H3)
- Target name: Growth factor receptor-bound protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
- Properties:
- ChEMBL ID: CHEMBL1554
- Preferred name: DACTINOMYCIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1255.44
- Heavy atoms: 90
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 18
- TPSA: 359.98
- LogP: 0.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)N[C@@H]5C(=O)N[C@@H](C(C)C)C(=O)N6CCC[C@H]6C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)c-4nc23)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O
- Properties:
- ChEMBL ID: CHEMBL2373069
- Molecule type: Unknown
- Molecular weight: 1269.46
- Heavy atoms: 91
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 18
- TPSA: 359.98
- LogP: 1.12
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 5.23
## 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: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
- Properties:
- ChEMBL ID: CHEMBL24609
- Preferred name: MONOCTANOIN COMPONENT C
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 344.49
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 4.15
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CCCCCCCC(=O)OCC(COC(C)=O)OC(=O)CCCCCCC
- Properties:
- ChEMBL ID: CHEMBL26341
- Molecule type: Small molecule
- Molecular weight: 386.53
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 78.9
- LogP: 4.73
- Rotatable bonds: 17
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Proto-oncogene Wnt-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL560509
- Molecule type: Small molecule
- Molecular weight: 372.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.48
- LogP: 2.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.66

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CCNC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL527086
- Molecule type: Small molecule
- Molecular weight: 616.68
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 132.96
- LogP: 3
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli DNA gyrase-mediated supercoiling of relaxed DNA using N0471S as substrate after 30 mins by using ethidium iodide staining-based agarose gel electrophoresis
- Assay organism: Escherichia coli
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL3234495
- Molecule type: Small molecule
- Molecular weight: 472.33
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.05
- LogP: 4.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.47

## 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: CCc1ccccc1N1C(=O)/C(=C/c2cccc(O)c2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL3234493
- Molecule type: Small molecule
- Molecular weight: 341.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 40.54
- LogP: 4.36
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant carbonic anhydrase-9-mediated CO2 hydration preincubated for 10 mins by stopped-flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 25.4; units nM; pChEMBL 7.59

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL2332769
- Molecule type: Small molecule
- Molecular weight: 408.87
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 131.68
- LogP: 0.89
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV-1 Mutant HIV-1 RT enzymes containing the single amino acid substitution K103N
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Fc1cccc2c1nc(OCC/N=C(\S)Nc1ccc(Br)cn1)c1cccn12
- Properties:
- ChEMBL ID: CHEMBL418833
- Molecule type: Small molecule
- Molecular weight: 460.33
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 63.81
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1
- Properties:
- ChEMBL ID: CHEMBL107535
- Molecule type: Small molecule
- Molecular weight: 443.33
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.25
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length B-Raf V600E mutant assessed as reduction in incorporation of radiolabeled phosphate from [gamma-33P]ATP into FSBA-modified wild-type MEK.
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnc(NCCCO)nc3n(C)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL2023498
- Molecule type: Small molecule
- Molecular weight: 467.5
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 126.21
- LogP: 2.22
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- 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; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(-c2cc3cnccc3n(CCc3ccccc3)c2=O)c1F
- Properties:
- ChEMBL ID: CHEMBL2023334
- Molecule type: Small molecule
- Molecular weight: 483.54
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.06
- LogP: 4.74
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine brain mitochondria MAOB
- Assay organism: Bos taurus
- Target name: Amine oxidase [flavin-containing] B
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2=NN(C(N)=S)C(c3ccco3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL389501
- Molecule type: Small molecule
- Molecular weight: 285.37
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.76
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: NC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccco1
- Properties:
- ChEMBL ID: CHEMBL225234
- Molecule type: Small molecule
- Molecular weight: 289.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.76
- LogP: 2.81
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
- Assay organism: Rattus norvegicus
- Assay tissue: Cerebral cortex
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC(=O)C1C(c2ccc(-c3cncc(OC)c3)cc2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL199850
- Molecule type: Small molecule
- Molecular weight: 366.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.66
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3.91; units nM; pChEMBL 8.41

## Query Molecule B
- Canonical SMILES: COC(=O)C1C(c2ccc(-c3ccoc3)cc2)CC2CCC1N2C
- Properties:
- ChEMBL ID: CHEMBL200698
- Molecule type: Small molecule
- Molecular weight: 325.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 42.68
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 9.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 pseudotyped VSV infected in HEK293T cells assessed as reduction in virus induced cytopathic effect by luciferase reporter gene assay
- Assay organism: Vesicular stomatitis virus
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: Clc1ccc(CCN2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4203360
- Molecule type: Small molecule
- Molecular weight: 405.41
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 5.43
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.62

## 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 44000; units nM; pChEMBL 4.36

## Query Molecule B
- Canonical SMILES: CN[C@@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL4212624
- Molecule type: Small molecule
- Molecular weight: 342.7
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 5.6
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS peptide substrate after 20 mins by formate dehydrogenase coupled assay
- Assay organism: Streptococcus pneumoniae
- Target name: Peptide deformylase
- Target type: SINGLE PROTEIN
- Target organism: Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
- Properties:
- ChEMBL ID: CHEMBL2032132
- Molecule type: Small molecule
- Molecular weight: 410.52
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 119.05
- LogP: 1.65
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.22; units nM; pChEMBL 9.66

## Query Molecule B
- Canonical SMILES: O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NCCc1c[nH]cn1
- Properties:
- ChEMBL ID: CHEMBL2032148
- Molecule type: Small molecule
- Molecular weight: 448.52
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 147.73
- LogP: 0.81
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 9.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human GES1 cells assessed as inhibition of cell proliferation incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: GES1
- Target name: GES1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)OCCCOC(=O)c3ccc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5590610
- Molecular weight: 885.95
- Heavy atoms: 65
- Hydrogen bond acceptors: 10
- TPSA: 138.22
- LogP: 9.87
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: CC1(C)CC[C@]2(C(=O)OCCCCOC(=O)c3ccc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL5593234
- Molecular weight: 899.97
- Heavy atoms: 66
- Hydrogen bond acceptors: 10
- TPSA: 138.22
- LogP: 10.26
- Rotatable bonds: 11
- Ring count: 8
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 5.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT116 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Cc2ccc(cc2)OCCC/C=C/CCCOc2ccc(cc2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
- Properties:
- ChEMBL ID: CHEMBL4872773
- Molecule type: Unknown
- Molecular weight: 632.81
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.22
- LogP: 6.21
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16250; units nM; pChEMBL 4.79

## Query Molecule B
- Canonical SMILES: O=C1Cc2ccc(cc2)OC/C=C/COc2ccc(cc2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
- Properties:
- ChEMBL ID: CHEMBL4868178
- Molecule type: Unknown
- Molecular weight: 576.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 128.22
- LogP: 4.64
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth after 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N/C(=C\c1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3264574
- Molecule type: Small molecule
- Molecular weight: 521.66
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 115.81
- LogP: 4.36
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC(=O)N/C(=C\c1ccoc1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3264913
- Molecule type: Small molecule
- Molecular weight: 461.56
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 128.95
- LogP: 2.8
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.83