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 cell proliferation in mouse NIH3T3 cells assessed as increase in cell viability at 0.1 to 1000 nM incubated for 48 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5416850
- Molecular weight: 2336.93
- Heavy atoms: 166
- Hydrogen bond donors: 29
- Hydrogen bond acceptors: 29
- TPSA: 829.35
- LogP: -2.21
- Rotatable bonds: 78
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)[C@H](C)O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5418516
- Molecular weight: 1185.42
- Heavy atoms: 83
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 17
- TPSA: 469.68
- LogP: -5.02
- Rotatable bonds: 39
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of NO production in PBS buffer at 0.1 mM measured for 1 to 24 hrs by Griess method
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCC(CO[N+](=O)[O-])O[N+](=O)[O-])OC1=O
- Properties:
- ChEMBL ID: CHEMBL4646139
- Molecule type: Unknown
- Molecular weight: 702.79
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 16
- TPSA: 231.56
- LogP: 2.24
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.1

## 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)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCO[N+](=O)[O-])OC1=O
- Properties:
- ChEMBL ID: CHEMBL4639264
- Molecule type: Unknown
- Molecular weight: 641.79
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 179.19
- LogP: 3.05
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 HE infected in human CEM/0 cells assessed as inhibition of virus-induced cytopathogenicity measured after 4 to 5 days by microscopic analysis
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM/0
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCP(=O)(OCC(CC)CCCC)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL5434428
- Molecular weight: 892.84
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 239.21
- LogP: 10.35
- Rotatable bonds: 34
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1440; units nM; pChEMBL 5.84

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCCOP(=O)(OCc1ccc(OC(=O)CCCC)cc1)OP(=O)(O)OP(=O)(O)OC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL5415323
- Molecular weight: 906.88
- Heavy atoms: 60
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 228.21
- LogP: 10.25
- Rotatable bonds: 33
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
- Assay organism: Rattus norvegicus
- Target name: Glutamate receptor ionotropic, NMDA 2B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL5574644
- Molecular weight: 414.93
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 3.87
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.34; units nM; pChEMBL 8.87

## Query Molecule B
- Canonical SMILES: Cl.O=C1OC(CCCN2CCN(c3ccccc3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5592745
- Molecular weight: 372.9
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [3H]glycine at NMDA receptor
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL31741
- Molecule type: Small molecule
- Molecular weight: 363.8
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.32
- LogP: 5.35
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=c1[nH][nH]c(=O)c2c1[nH]c1cc(Cl)cc(Cl)c12
- Properties:
- ChEMBL ID: CHEMBL334492
- Molecule type: Small molecule
- Molecular weight: 270.07
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 81.51
- LogP: 2
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Francisella novicida infected in mouse RAW264.7 cells at 64 ug/ml after 24 hrs by broth microdilution method
- Assay organism: Francisella novicida
- Assay cell type: RAW264.7
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1652447
- Molecule type: Small molecule
- Molecular weight: 475.39
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 60.91
- LogP: 6.34
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.35

## 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: CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
- Properties:
- ChEMBL ID: CHEMBL122
- Preferred name: ROFECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in albino CF1 mouse assessed as minimal motor impairment at 30 to 300 mg/kg, po after 4 hrs by rotarod test
- 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(-c3ccccc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL305200
- Molecule type: Small molecule
- Molecular weight: 288.27
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 4.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## 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: O=[N+]([O-])c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)c[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL468120
- Molecule type: Small molecule
- Molecular weight: 333.27
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.82
- LogP: 4.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human SF268 cells after 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: SF-268
- Target name: SF-268
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/[N+](=O)[O-])cc1O
- Properties:
- ChEMBL ID: CHEMBL594180
- Molecule type: Small molecule
- Molecular weight: 195.17
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.6
- LogP: 1.65
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type GI50; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(/C=C/[N+](=O)[O-])c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL594185
- Molecule type: Small molecule
- Molecular weight: 239.23
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.83
- LogP: 1.96
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of miRNAs and/or Inhibitors of miR-21. (Class of assay: confirmatory)
- Assay organism: Homo sapiens
- Target name: microRNA 21
- Target type: NUCLEIC-ACID
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL355496
- Molecule type: Small molecule
- Molecular weight: 356.18
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.24
- LogP: 5.18
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 464.5; units nM; pChEMBL 6.33; comment Inconclusive

## Query Molecule B
- Canonical SMILES: CN(C)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2
- Properties:
- ChEMBL ID: CHEMBL492468
- Molecule type: Small molecule
- Molecular weight: 352.91
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 32.34
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Escherichia coli assessed as inhibition of microbial growth at 0.03 to 0.5 mg/ml measured every 20 mins for 24 hrs by spectrophotometry
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@]1(CC(O)c2ccoc2)[C@H](C)C[C@H](O)[C@]2(COC(C)=O)[C@@H]1CC[C@H](O)[C@]21CO1
- Properties:
- ChEMBL ID: CHEMBL4211554
- Molecule type: Small molecule
- Molecular weight: 466.53
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.96
- LogP: 1.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.4

## 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: C[C@@H]1C[C@@]2(O)OC[C@@]3(O)[C@@H](O)CC[C@@H]4[C@]1(CC(O)c1ccoc1)C(=O)OC[C@]423
- Properties:
- ChEMBL ID: CHEMBL4207000
- Molecule type: Small molecule
- Molecular weight: 394.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 129.59
- LogP: 0.49
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 3 (GluR3o)
- Assay organism: Xenopus laevis
- Assay cell type: Oocyte
- Target name: Glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)c1onc(O)c1C[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL27130
- Molecule type: Small molecule
- Molecular weight: 228.25
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 0.63
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7900; units nM; pChEMBL 5.1

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1snc(O)c1C[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29024
- Molecule type: Small molecule
- Molecular weight: 244.32
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.44
- LogP: 1.1
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum W2 as reduced [3H]thymidine uptake after 18 hrs
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1162124
- Molecule type: Small molecule
- Molecular weight: 653.99
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 176.64
- LogP: 6.24
- Rotatable bonds: 34
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3540; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: NCCCCC(N)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)NCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1162135
- Molecule type: Small molecule
- Molecular weight: 1122.68
- Heavy atoms: 79
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 342
- LogP: 7.42
- Rotatable bonds: 59
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis MTCC 121 after 24 hrs by well diffusion method
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4228772
- Molecule type: Small molecule
- Molecular weight: 484.48
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.77
- LogP: 6.31
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.32

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccco1)c1nc(-c2ccccc2)c2c(C(F)(F)F)cc(-c3ccccc3)nc2n1
- Properties:
- ChEMBL ID: CHEMBL4227121
- Molecule type: Small molecule
- Molecular weight: 474.44
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.91
- LogP: 5.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Shigella sonnei ATCC 11060 at 100 ug/disk
- Assay organism: Shigella sonnei
- Target name: Shigella sonnei
- Target type: ORGANISM
- Target organism: Shigella sonnei

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL538217
- Molecule type: Small molecule
- Molecular weight: 728.06
- Heavy atoms: 51
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 6.52
- Rotatable bonds: 32
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.03

## 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: CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL557862
- Molecule type: Small molecule
- Molecular weight: 812.23
- Heavy atoms: 57
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 8.86
- Rotatable bonds: 38
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX-2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Prostaglandin G/H synthase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccnc(Nc2nn3c(SC)c(C#N)c(O)nc3c2C#N)c1
- Properties:
- ChEMBL ID: CHEMBL5275045
- Molecular weight: 353.37
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 132.15
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.53

## 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: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.96