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 human WI38 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: WI-38
- Target name: WI-38
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)c1
- Properties:
- ChEMBL ID: CHEMBL2437479
- Molecule type: Small molecule
- Molecular weight: 414.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 111.03
- LogP: 3.05
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8710; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)ccc1N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4550647
- Molecule type: Unknown
- Molecular weight: 442.53
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.2
- LogP: 2.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1cc(Cl)ccc1O)c1nc(-c2cc3ccccc3oc2=O)cs1
- Properties:
- ChEMBL ID: CHEMBL4460908
- Molecule type: Unknown
- Molecular weight: 425.85
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.79
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8230; units nM; pChEMBL 5.08

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1nc(-c2cc3ccccc3oc2=O)cs1
- Properties:
- ChEMBL ID: CHEMBL4129528
- Molecule type: Small molecule
- Molecular weight: 460.3
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.79
- LogP: 4.69
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells by MTT colorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C[C@H]2O[C@H](C(=O)c3cccs3)[C@H](O)[C@H]2O1
- Properties:
- ChEMBL ID: CHEMBL5558503
- Molecular weight: 254.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.83
- LogP: 0.37
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12440; units nM; pChEMBL 4.91

## Query Molecule B
- Canonical SMILES: O=C(c1cccs1)[C@H]1OC(O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5517859
- Molecular weight: 230.24
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 86.99
- LogP: -0.63
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human Pgp170 overexpressing multidrug resistant-KB-TAX50 cells after 72 hrs by methylene blue dye assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 273; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL519586
- Molecule type: Small molecule
- Molecular weight: 367.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.01
- LogP: 3.69
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Down regulation of P-gp mRNA level in human K562/A02 cells at 10 uM after 72 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: K562/A02
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(OC)c2c(c1-c1c(/C=C/C(=O)c3cc(C)ccc3C)cc(OC)c3c1OCO3)OCO2
- Properties:
- ChEMBL ID: CHEMBL2018634
- Molecule type: Small molecule
- Molecular weight: 518.52
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 98.75
- LogP: 5.13
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.24

## 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: COC(=O)c1cc(OC)c2c(c1-c1c(/C=C/C(=O)c3cc(OC)ccc3OC)cc(OC)c3c1OCO3)OCO2
- Properties:
- ChEMBL ID: CHEMBL2018633
- Molecule type: Small molecule
- Molecular weight: 550.52
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 117.21
- LogP: 4.53
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Transrepression activity at glucocorticoid receptor in TNFalpha/IL1beta-stimulated human HepG2 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2cccc3cc[nH]c23)c(Cl)c2c1NC(C)(C)[C@H](O)[C@H]2C
- Properties:
- ChEMBL ID: CHEMBL1644759
- Molecule type: Small molecule
- Molecular weight: 354.88
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 48.05
- LogP: 5.47
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL131
- Preferred name: PREDNISOLONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 360.45
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.83
- LogP: 1.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tubulin (unknown origin) polymerization
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## 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@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC2 using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 66; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2012815
- Molecule type: Small molecule
- Molecular weight: 578.75
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 133.47
- LogP: 3.72
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TLR2 in human THP1-Blue-CD14 cells transfected with pSEAP-NF-kappaB assessed as secreted embryonic alkaline phosphatase activity after 19 hrs by quanti-blue colorimetric assay relative to 0.1 uM of Pam2CAG
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Toll-like receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2011427
- Molecule type: Small molecule
- Molecular weight: 877.28
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 207.1
- LogP: 7.4
- Rotatable bonds: 41
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- 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 Activity; comment Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCO[C@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL2011426
- Molecule type: Small molecule
- Molecular weight: 877.28
- Heavy atoms: 60
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 207.1
- LogP: 7.4
- Rotatable bonds: 42
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse xenografted with Mcl-1 overexpressing human M2182 cells at 10 to 25 mg/mg, ip administered 9 times every 2 days
- Assay organism: Mus musculus
- Assay cell type: M2182
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O
- Properties:
- ChEMBL ID: CHEMBL538616
- Molecule type: Small molecule
- Molecular weight: 700.79
- Heavy atoms: 52
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 179.58
- LogP: 7.58
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.07

## 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: Cc1cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
- Properties:
- ChEMBL ID: CHEMBL1094366
- Preferred name: (S)-1',6,6',7,7'-HEXAHYDROXY-3,3'-DIMETHYL-N5-((S)-2-PHENYLPROPYL)-N5'-((S)-2-PHENYLPROPYL)-2,2'-BINAPHTHYL-5,5'-DICARBOXAMIDE (ATROPISOMERIC MIX)
- Molecule type: Small molecule
- Molecular weight: 700.79
- Heavy atoms: 52
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 179.58
- LogP: 7.58
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli ATCC 25922 assessed as cell death at 5 to 10 uM incubated for 60 mins in dark followed by blue light illumination
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc2C=C4)C=C3)cc1
- Properties:
- ChEMBL ID: CHEMBL138602
- Molecule type: Small molecule
- Molecular weight: 706.83
- Heavy atoms: 54
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 106.3
- LogP: 7.5
- Rotatable bonds: 5
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 3
- Fraction Csp3: 0.07
- QED: 0.16

## 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)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CCCC(=O)NC(=O)c1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cncn1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2326204
- Molecule type: Unknown
- Molecular weight: 2924.4
- Heavy atoms: 212
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 31
- TPSA: 976.55
- LogP: -0.82
- Rotatable bonds: 67
- Ring count: 17
- Aromatic rings: 9
- Formal charge: 3
- Fraction Csp3: 0.47
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human M14 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: M14
- Target name: M14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(C(=O)c2ccccc2)cc(C(=O)NCc2cccc(I)c2)n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2418320
- Molecule type: Small molecule
- Molecular weight: 534.4
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 5.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.25

## 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: Cc1ccc(Cn2c(C(=O)NCc3cccc(Cl)c3)cc(C(=O)c3ccccc3)c2C)cc1
- Properties:
- ChEMBL ID: CHEMBL2418322
- Molecule type: Small molecule
- Molecular weight: 456.97
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 51.1
- LogP: 5.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of IRAK4 in human THP-1 cells by cell based anti-inflammatory assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Interleukin-1 receptor-associated kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1cc2nn(C3CNC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4777489
- Molecule type: Unknown
- Molecular weight: 419.41
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 92.07
- LogP: 3.07
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1
- Properties:
- ChEMBL ID: CHEMBL4782801
- Molecule type: Unknown
- Molecular weight: 450.46
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.27
- LogP: 4.09
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/Fukui/45/04(H3N2)) neuraminidase E119V mutant activity using 4-MUNANA as substrate measured every min for 60 mins by fluorescence assay
- Assay organism: Influenza A virus (A/Fukui/45/2004(H3N2))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus (A/Memphis/1/1971(H3N2))

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4125895
- Molecule type: Small molecule
- Molecular weight: 313.25
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 136.32
- LogP: -1.92
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 36260; units nM; pChEMBL 4.44

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](F)[C@](F)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
- Properties:
- ChEMBL ID: CHEMBL4126987
- Molecule type: Small molecule
- Molecular weight: 313.25
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 136.32
- LogP: -1.92
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.43