jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of VraSR-dependent tcaA gene expression in Staphylococcus aureus KVR expressing N315 delta-vraSr mutant at 10 ug/mL after 30 mins by Northern blot analysis
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## 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: CC(=O)N[C@@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)[C@H](N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2367892
- Molecule type: Unknown
- Molecular weight: 1767.46
- Heavy atoms: 124
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 33
- TPSA: 662.41
- LogP: -1.96
- Rotatable bonds: 12
- Ring count: 16
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
- Properties:
- ChEMBL ID: CHEMBL5632496
- Molecular weight: 427.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 71.17
- LogP: 4.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL715
- Preferred name: OLANZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 30.87
- LogP: 3.44
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Genotoxicity in Salmonella Typhimurium TA1535 harbouring pSK1002 assessed as induction of mutagenicity in presence of rat liver S9 fraction by SOS/umu operon based luciferase reporter gene assay
- Assay organism: Salmonella enterica subsp. enterica serovar Typhimurium
- Assay tissue: Liver
- Target name: Salmonella typhimurium
- Target type: ORGANISM
- Target organism: Salmonella enterica subsp. enterica serovar Typhimurium

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
- Properties:
- ChEMBL ID: CHEMBL453384
- Molecule type: Small molecule
- Molecular weight: 357.86
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.95
- LogP: 5.66
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## 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: CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1Cl
- Properties:
- ChEMBL ID: CHEMBL523342
- Molecule type: Small molecule
- Molecular weight: 374.32
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.95
- LogP: 6.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa 65.36-1 tracheal isolates from mechanically ventilated tuberculosis patient
- Assay organism: Pseudomonas aeruginosa
- Assay tissue: Trachea
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
- Properties:
- ChEMBL ID: CHEMBL8
- Preferred name: CIPROFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 331.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## 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: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL9
- Preferred name: NORFLOXACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.57
- LogP: 1.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells by SRB 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: CC(=O)O[C@@H]1[C@H]2[C@H]3[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@H]2[C@H](C)[C@@H]4O[C@@]45OC(=O)[C@@](C)(O)[C@]5(C)[C@H]12)[C@]1(C)[C@H](C[C@@H]2O[C@@H]2[C@@H]1OC(C)=O)C(=O)[C@@H]3O
- Properties:
- ChEMBL ID: CHEMBL2408399
- Molecule type: Small molecule
- Molecular weight: 718.75
- Heavy atoms: 51
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 15
- TPSA: 214.09
- LogP: 0.62
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23; units nM; pChEMBL 7.64

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C
- Properties:
- ChEMBL ID: CHEMBL1821839
- Preferred name: TACCALONOLIDE B
- Molecule type: Small molecule
- Molecular weight: 660.71
- Heavy atoms: 47
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 195.49
- LogP: 0.84
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino CF1 mouse assessed as protection against subcutaneous metrazole-induced seizures at 300 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cccc(-c2c[nH]c(-c3cccc(C(F)(F)F)c3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL510722
- Molecule type: Small molecule
- Molecular weight: 356.27
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 5.78
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## 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: COc1cccc(-c2c[nH]c(-c3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL296572
- Molecule type: Small molecule
- Molecular weight: 250.3
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.91
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HDAC9 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
- Target name: Histone deacetylase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1800241
- Molecule type: Small molecule
- Molecular weight: 317.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.18
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 74100; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1ccc(C(=O)COc2nc(C)cc(O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1800246
- Molecule type: Small molecule
- Molecular weight: 301.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.41
- LogP: 1.71
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as decrease in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCCC2=C1C(c1ccc3ccccc3c1)NC(=[Se])N2
- Properties:
- ChEMBL ID: CHEMBL4175529
- Molecule type: Small molecule
- Molecular weight: 355.3
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.13
- LogP: 2.34
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13100; units nM; pChEMBL 4.88

## Query Molecule B
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against HUVEC cells assessed as inhibition of cell growth
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CN(C)CCC1CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC1C=C3C=C[C@@H](N(C)C)C[C@]34CC[C@@]12O4
- Properties:
- ChEMBL ID: CHEMBL5269724
- Molecular weight: 480.78
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 15.71
- LogP: 6.55
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)C(=O)C[C@H]24)C=C3[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5282176
- Molecular weight: 486.61
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 82.89
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of YTHDC1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: YTH domain-containing protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1ncnc2c(C)[nH]nc12
- Properties:
- ChEMBL ID: CHEMBL5177286
- Molecular weight: 163.18
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.49
- LogP: 0.7
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39000; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL4436895
- Molecule type: Unknown
- Molecular weight: 388.2
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 74.85
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro RORc Ligand Binding Assay: Consumable Supplier and product code GFB Unifilter plates Perkin Elmer 6005177 3-[(3- Sigma C5070 Cholamidopropyl)dimethylammonio]- 1-propanesulfonate (CHAPS) 96-well polypropylene U-bottom Nunc 267245 assay plate HEPES buffer, 1M Sigma H3375 Magnesium chloride (MgCl2) Sigma M8266 D,L-Dithiothreitol (DTT) Sigma D0632 Sodium chloride (NaCl) Sigma 71382 Bovine serum albumin (BSA) Sigma A7030 [lyophilized powder, ≥98% (agarose gel electrophoresis), Essentially fatty acid free, essentially globulin free] 25-hydroxycholesterol Sigma H1015 25-[26,27-3H]hydroxycholesterol Perkin Elmer NET674250UC American Radiolabeled Chemicals ART0766 RORc ligand binding domain Genentech (e.g., PUR 28048), expressed in E. coli Plate seals Perkin Elmer 6005185 Microscint 0 Perkin Elmer 6013611. Final concentrations were as follows: 50 mM HEPES buffer (pH 7.4); 150 mM NaCl; 1 mM DTT; 5 mM MgCl2, 0.01% BSA; 5% DMSO; 0.6 ug/mL RORc receptor; 6 nM 25-[3H]hydroxycholesterol. For NSB wells, 1 uM 25-hydroxycholesterol was also present.
- Target name: Nuclear receptor ROR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1n[nH]c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5821109
- Molecular weight: 454.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.63
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42.8; units nM; pChEMBL 7.37; comment 766096

## Query Molecule B
- Canonical SMILES: CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)c1cc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL5902618
- Molecular weight: 437.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.77
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells assessed as reduction in cell viability by MTT 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: CO/N=C1\C(=O)N(CCOCCOCCOCCn2cc(COc3ccc4c(C)cc(=O)oc4c3)nn2)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL5437340
- Molecular weight: 609.61
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 139.74
- LogP: 2.86
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25490; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)/C(=N\O)C(=O)N2CCOCCn1cc(COc2ccc3c(C)cc(=O)oc3c2)nn1
- Properties:
- ChEMBL ID: CHEMBL5422299
- Molecular weight: 503.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 132.28
- LogP: 2.82
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at Gal4-fused mineralocorticoid receptor expressed in human HuH7 cells assessed as inhibition of aldosterone-induced receptor activation by luciferase reporter gene assay
- Assay cell type: Huh-7
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=C(C#N)[C@@H](c2ccc(F)cc2Cl)C(C(=O)OC(C)(C)C)=C(C)N1
- Properties:
- ChEMBL ID: CHEMBL1097751
- Molecule type: Small molecule
- Molecular weight: 362.83
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.12
- LogP: 4.58
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL1095098
- Preferred name: MEBUDIPINE
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.77
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human AsPC1 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2ccc(F)cc21
- Properties:
- ChEMBL ID: CHEMBL3087465
- Molecule type: Small molecule
- Molecular weight: 337.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.23
- LogP: 1.98
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 970; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3087464
- Molecule type: Small molecule
- Molecular weight: 319.36
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 91.23
- LogP: 1.84
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.91