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: Antiinflammatory activity against DSS-induced ulcerative colitis C57BL/6J mouse model assessed as reduction in inflammatory cell infiltration in colon at 15 mg/kg, po administered for 8 days by Hand E staining based histopathological analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL4464558
- Molecule type: Unknown
- Molecular weight: 376.49
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 65.13
- LogP: 4.25
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.3

## 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=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CCC2=O
- Properties:
- ChEMBL ID: CHEMBL4531702
- Molecule type: Unknown
- Molecular weight: 332.44
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.9
- LogP: 3.89
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Proteus vulgaris NCTC 4635 after 18 hrs by twofold serial agar dilution technique
- Assay organism: Proteus vulgaris
- Target name: Proteus vulgaris
- Target type: ORGANISM
- Target organism: Proteus vulgaris

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)NCCCN2CCCCC2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2047975
- Molecule type: Small molecule
- Molecular weight: 875.24
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 156.25
- LogP: 7.1
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.09

## 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[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)Nc2ccccc2)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2047973
- Molecule type: Small molecule
- Molecular weight: 826.12
- Heavy atoms: 59
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 153.01
- LogP: 7.74
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant PKCbeta2
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
- Properties:
- ChEMBL ID: CHEMBL247067
- Molecule type: Small molecule
- Molecular weight: 529.64
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.16
- LogP: 5.2
- Rotatable bonds: 1
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2400; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCCc1ccc(c(N3CCCC3)n1)CCCn1cc2c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL396327
- Molecule type: Small molecule
- Molecular weight: 555.68
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.16
- LogP: 5.74
- Rotatable bonds: 1
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNFalpha-induced IkappaBalpha (unknown origin) phosphorylation expressed in human HeLa cells pretreated 30 mins before TNFalpha addition measured up to 120 mins by ELISA in presence of proteasome inhibitor MG-132
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: NF-kappa-B inhibitor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@@]32[C@H]5C6=O)C(=O)O4
- Properties:
- ChEMBL ID: CHEMBL504404
- Preferred name: PHYSALIN B
- Molecule type: Small molecule
- Molecular weight: 510.54
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 125.43
- LogP: 1.56
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37500; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]1[C@H]3CC=C2CC=CC(=O)[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL2408033
- Molecule type: Small molecule
- Molecular weight: 510.54
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 136.43
- LogP: 1.46
- Rotatable bonds: 0
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Cyclin-dependent kinase-like 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4802045
- Preferred name: BAY-091
- Molecule type: Unknown
- Molecular weight: 440.48
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 98.9
- LogP: 5.56
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.41

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; relation =; value 12.6; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1
- Properties:
- ChEMBL ID: CHEMBL4574669
- Molecule type: Unknown
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 84.41
- LogP: 1.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Klebsiella pneumoniae after 24 hrs by two-fold serial dilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1cn(CC(O)Cn2c3ccccc3c3ccccc32)cn1
- Properties:
- ChEMBL ID: CHEMBL4283781
- Molecule type: Small molecule
- Molecular weight: 336.35
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 86.12
- LogP: 2.96
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## 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: OC(Cn1cncn1)Cn1c2ccccc2c2cc(I)ccc21
- Properties:
- ChEMBL ID: CHEMBL4285908
- Molecule type: Small molecule
- Molecular weight: 418.24
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.87
- LogP: 3.05
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of BODIPY-Bak conjugated peptide from GST-tagged human Bcl-2-like protein 1 G196A mutant expressed in Escherichia coli BL21 cells at 40 uM after 3 hrs by fluorescence polarization competition assay
- Assay organism: Homo sapiens
- Assay cell type: BL21
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1916196
- Molecule type: Protein
- Molecular weight: 3205.53
- Heavy atoms: 225
- Hydrogen bond donors: 54
- Hydrogen bond acceptors: 44
- TPSA: 1532.5
- LogP: -15.81
- Rotatable bonds: 111
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## 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 8.9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1916195
- Molecule type: Protein
- Molecular weight: 3003.4
- Heavy atoms: 212
- Hydrogen bond donors: 48
- Hydrogen bond acceptors: 40
- TPSA: 1304.11
- LogP: -11.48
- Rotatable bonds: 102
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Aequorin Assay with Human NK-3 Receptor: The antagonist activity of compounds of the invention is measured following pre-incubation (3 minutes) of the compound with the cells, followed by addition of the reference agonist (NKA) at a final concentration equivalent to the EC80 (3 nM) and recording of emitted light (FDSS 6000 Hamamatsu) over the subsequent 90-second period. The intensity of the emitted light is integrated using the reader software. Compound antagonist activity is measured based on the inhibition of the luminescence response to the addition of Neurokinin A.Inhibition curves are obtained for compounds of the invention and the concentrations of compounds which inhibit 50% of reference agonist response (IC50) were determined (see results in table 5 below).
- Assay organism: Homo sapiens
- Target name: Neuromedin-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
- Properties:
- ChEMBL ID: CHEMBL4112270
- Molecule type: Small molecule
- Molecular weight: 435.58
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.91
- LogP: 4.91
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52; comment 514587

## Query Molecule B
- Canonical SMILES: CC(C)c1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
- Properties:
- ChEMBL ID: CHEMBL4111525
- Molecule type: Small molecule
- Molecular weight: 450.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 76.8
- LogP: 4.87
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Toxicity
- Label type: binary
- Binary semantics: activity
- Assay description: Toxicity against human hepatoma HepG2 cells was determined up to 100 uM concentration; NA means Not Active
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@@H](CO)O[C@@H]1n1cc(F)c(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL2093002
- Molecule type: Small molecule
- Molecular weight: 245.21
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.6
- LogP: -0.78
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- 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 Toxicity; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@H]1O[C@@H](CO)O[C@H]1n1cc(F)c(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL2092751
- Molecule type: Small molecule
- Molecular weight: 245.21
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.6
- LogP: -0.78
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of tau 2N4R (unknown origin) aggregation expressed in Escherichia coli Rosetta BL21 cells assessed as reduction in oligomer formation at 50 to 200 uM incubated for 10 mins in presence of 53W light exposure for 60 sec by PICUP assay
- Assay organism: Homo sapiens
- Target name: Microtubule-associated protein tau
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2cc[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5558223
- Molecular weight: 296.29
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.06
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL5562704
- Molecular weight: 296.29
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 100.06
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Beta-secretase 2
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)CCC[C@H]2CS1
- Properties:
- ChEMBL ID: CHEMBL4205912
- Molecule type: Small molecule
- Molecular weight: 388.44
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.37
- LogP: 3.67
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.84

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active
- type Inhibition; units %; comment Not Active
- type Inhibition; units %; comment Not Active
- 1 additional provenance rows omitted

## Query Molecule B
- Canonical SMILES: CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
- Properties:
- ChEMBL ID: CHEMBL3672916
- Molecule type: Small molecule
- Molecular weight: 425.87
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 115.25
- LogP: 2.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human cathepsin B
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CN(NC(=O)c1ccc(CN2CCN(C)CC2)cc1)c1nc(C#N)ncc1Br
- Properties:
- ChEMBL ID: CHEMBL1215628
- Molecule type: Small molecule
- Molecular weight: 486.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.39
- LogP: 2.67
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.6

## 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 987; units nM; pChEMBL 6.01

## Query Molecule B
- Canonical SMILES: N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccc(O)cc23)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4227965
- Molecule type: Small molecule
- Molecular weight: 464.53
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 118.01
- LogP: 4.05
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HEK293 cells expressing ABCG2 assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CN1CCN(c2ccc(OC(F)(F)F)cc2)CC1)Nc1ccc(-c2nc3ccccn3c2CN2CCN(c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5429860
- Molecular weight: 669.75
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.59
- LogP: 5.98
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67680; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: C=CCN(CC=C)CC(=O)Nc1ccc(-c2nc3ccccn3c2CN2CCc3cc(OC)c(OC)cc3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5397945
- Molecular weight: 551.69
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.34
- LogP: 5.19
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [125I]APT binding to histamine H2 receptor in guinea pig cerebral membranes.
- Assay organism: Cavia porcellus
- Target name: Histamine H2 receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: N#CN/C(=N\CCNC(=O)c1ccc(N=[N+]=[N-])c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL307952
- Molecule type: Small molecule
- Molecular weight: 629.51
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 150.54
- LogP: 4.43
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.02; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
- Properties:
- ChEMBL ID: CHEMBL1790041
- Preferred name: RANITIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 314.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 83.58
- LogP: 1.46
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.27