jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: COc1c(OC)c2c(=O)c3cc(C)n(C(CC4CN(C)C(=N)N4)C(=O)O)c(=O)c3c(=O)c2c2cc3c(=O)c4cc(O)cc(O)c4c(=O)c3c(OC)c12
- Properties:
- ChEMBL ID: CHEMBL4571314
- Molecule type: Unknown
- Molecular weight: 710.65
- Heavy atoms: 52
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 234.85
- LogP: 1.53
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.12

## 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: COc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL3806201
- Molecule type: Small molecule
- Molecular weight: 382.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.91
- LogP: 3.59
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disaggregation of Cu2+-induced amyloid beta (1 to 42) (unknown origin) preformed fibrils at 50 uM after 24 hrs by uranyl acetate staining based transmission electron microscopic analysis
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL165
- Preferred name: RESVERATROL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 2.97
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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: O=c1cc(/C=C/c2ccc(O)cc2)occ1O
- Properties:
- ChEMBL ID: CHEMBL4287929
- Molecule type: Small molecule
- Molecular weight: 230.22
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.22
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human T47D cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cc2nc(-c3cc4ccccc4n3Cc3ccccc3)[nH]c2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4161120
- Molecule type: Small molecule
- Molecular weight: 392.29
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 33.61
- LogP: 6.54
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 22500; units nM; pChEMBL 4.65

## Query Molecule B
- Canonical SMILES: Clc1cc2nc(-c3cc4ccccc4[nH]3)[nH]c2cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4171995
- Molecule type: Small molecule
- Molecular weight: 302.16
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 44.47
- LogP: 5.02
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparkinsonian activity in CFW mouse assessed as reversal of reserpine-induced catalepsy at 0.13 mmol/kg, sc measured every 30 mins up to 1.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)CC12CC3CC(CC(C3)C1Br)C2.Cl
- Properties:
- ChEMBL ID: CHEMBL3275772
- Molecule type: Small molecule
- Molecular weight: 308.69
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 3.56
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.71

## 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: Br.CN1CCN(CC23CC4CC(CC(C4)C2Br)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL3272390
- Molecule type: Small molecule
- Molecular weight: 408.22
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 3.4
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of BRD4 mRNA expression in BALB/c mouse tumor xenografted with human MCF7 cells at 25 mg/kg, ip administered every 2 days by RT-qPCR analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566756
- Molecular weight: 3337.97
- Heavy atoms: 235
- Hydrogen bond donors: 59
- Hydrogen bond acceptors: 46
- TPSA: 1546.67
- LogP: -15.74
- Rotatable bonds: 120
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## 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: N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5566871
- Molecular weight: 2651.12
- Heavy atoms: 186
- Hydrogen bond donors: 52
- Hydrogen bond acceptors: 38
- TPSA: 1340.4
- LogP: -16.38
- Rotatable bonds: 99
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of aminopeptidase N in human ES2 cells assessed as L-Leu-p-nitroanilide hydrolysis
- Assay organism: Homo sapiens
- Assay cell type: ES2
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL29292
- Preferred name: UBENIMEX
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 308.38
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 112.65
- LogP: 0.53
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29670; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: Cl.O=C(N[C@H](C(=O)NO)c1ccccc1)[C@@H]1Cc2ccccc2CN1
- Properties:
- ChEMBL ID: CHEMBL1830651
- Molecule type: Small molecule
- Molecular weight: 361.83
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 90.46
- LogP: 1.49
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Jurkat cells assessed as cell growth inhibition incubated for 48 hrs by WST-1 assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Jurkat
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@H]3C1)OCO5
- Properties:
- ChEMBL ID: CHEMBL401114
- Preferred name: (+)-HAEMANTHAMINE
- Molecule type: Small molecule
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.16
- LogP: 1.19
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)N(C[C@@H]2O)[C@H]3C1)OCO5
- Properties:
- ChEMBL ID: CHEMBL465820
- Molecule type: Small molecule
- Molecular weight: 317.34
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 71.39
- LogP: 0.68
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in healthy albino rat assessed as induction of tremors up to 500 mg/kg, po
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(-c2ccc(O)cc2O)o1
- Properties:
- ChEMBL ID: CHEMBL3608346
- Molecule type: Small molecule
- Molecular weight: 439.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.16
- LogP: 3.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.43

## 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=c1nc(-c2ccccc2)c(-c2ccccc2)nn1Cc1nnc(Oc2ccc(Cl)cc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL3608356
- Molecule type: Small molecule
- Molecular weight: 492.32
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.93
- LogP: 5.5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human Mino cells incubated for 72 hrs by cellTiter 96 aqueous one solution reagent based assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
- Properties:
- ChEMBL ID: CHEMBL3544911
- Preferred name: PREXASERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 365.4
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.76
- LogP: 2.22
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1110; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1
- Properties:
- ChEMBL ID: CHEMBL3039517
- Preferred name: RABUSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 436.31
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 97.4
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Blastomyces dermatitidis Gilchrist & Stokes isolate 1099 at 100 ug/ml after 1 week (Rvb = 14 mm)
- Assay organism: Blastomyces dermatitidis
- Target name: Blastomyces dermatitidis
- Target type: ORGANISM
- Target organism: Blastomyces dermatitidis

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## 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: C[C@@H]1CC[C@@H](c2ccoc2)N2C(O)[C@@](C)(Sc3ccccc3)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL3273565
- Molecule type: Small molecule
- Molecular weight: 357.52
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 36.61
- LogP: 5.08
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)Oc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL2336464
- Molecule type: Small molecule
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 5.1
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- 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

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Keap1-Nrf2 (unknown origin) protein-protein interaction expressed in Escherichia coli BL21 codon plus cells using FITC-beta-DEETGEF-OH as substrate incubated for 30 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Keap1/Nrf2
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCOc1cc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)cc2)ccc1N(CC(=O)O)S(=O)(=O)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5174036
- Molecular weight: 622.67
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 177.05
- LogP: 3.05
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1190; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL3235901
- Molecule type: Small molecule
- Molecular weight: 440.55
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.97
- LogP: 4.74
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in BALB/c mouse blood xenografted with mouse Colon 26 cells at 100 uCi administered parenterally after 24 hrs by PET analysis
- Assay organism: Mus musculus
- Assay tissue: Blood
- Assay cell type: Colon 26
- Target name: Blood
- Target type: TISSUE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)C(CCC(=O)OC)[C@@H]4C)c(C)c3C(C)OCc1cccc([124I])c1
- Properties:
- ChEMBL ID: CHEMBL2158206
- Molecule type: Small molecule
- Molecular weight: 779.73
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.96
- LogP: 9.73
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CCC1=C(C)c2cc3[nH]c(cc4nc(c5c6[nH]c(cc1n2)c(C)c6C(=O)C5)C(CCC(=O)O)[C@@H]4C)c(C)c3C(C)OCc1cccc([124I])c1
- Properties:
- ChEMBL ID: CHEMBL2158210
- Molecule type: Small molecule
- Molecular weight: 765.7
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 120.96
- LogP: 9.65
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human Aminopeptidase N using L-Ala-beta-NA as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorometry
- Assay organism: Homo sapiens
- Target name: Aminopeptidase N
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](N)CS.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3298942
- Molecule type: Small molecule
- Molecular weight: 265.32
- Heavy atoms: 15
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 63.32
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: C[S+]([O-])CC[C@H](N)CS.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3298943
- Molecule type: Small molecule
- Molecular weight: 281.32
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 86.38
- LogP: 0.65
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 7.96