jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mechanoinhibitory activity was evaluated by spontaneous contraction of rat portal vein.
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H]2[C@H]1OCCN2C=O
- Properties:
- ChEMBL ID: CHEMBL143362
- Molecule type: Small molecule
- Molecular weight: 272.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.56
- LogP: 1.63
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62800; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL100
- Preferred name: LEVCROMAKALIM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 286.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 73.56
- LogP: 1.75
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against ETA receptor in porcine aortic smooth muscle membrane
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CC(C)(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL287141
- Molecule type: Small molecule
- Molecular weight: 486.61
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 4
- TPSA: 140.39
- LogP: 2.75
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6700; units nM; pChEMBL 5.17

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL285729
- Molecule type: Small molecule
- Molecular weight: 512.63
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 140.39
- LogP: 2.62
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(Cl)c2ccn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
- Properties:
- ChEMBL ID: CHEMBL5632233
- Molecular weight: 412.73
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.65
- LogP: 3.92
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45400; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: Nc1nc(Cl)c2ncn(Cc3ccc(-c4noc(C(F)(F)F)n4)c(Cl)c3)c2n1
- Properties:
- ChEMBL ID: CHEMBL5632170
- Molecular weight: 430.18
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 108.54
- LogP: 3.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse I10 cells assessed as growth inhibition after 72 hrs by MTT assay
- Assay organism: Mus musculus
- Assay cell type: I10
- Target name: I10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(OCc2c(Cl)cccc2Cl)c(-c2ccc(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4633151
- Molecule type: Unknown
- Molecular weight: 425.36
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 7.4
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17160; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL16901
- Preferred name: HONOKIOL
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BTK (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4203409
- Molecule type: Small molecule
- Molecular weight: 549.68
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.45
- LogP: 6.22
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.3

## 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 IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ccnc(Nc2ccc3[nH]ncc3c2)n1
- Properties:
- ChEMBL ID: CHEMBL4212308
- Molecule type: Small molecule
- Molecular weight: 476.58
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.59
- LogP: 6.62
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human tau associated NFTs at 10 uM by fluorescence microscopy
- Assay organism: Homo sapiens
- Target name: Microtubule-associated protein tau
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(N)scc12
- Properties:
- ChEMBL ID: CHEMBL2058004
- Molecule type: Small molecule
- Molecular weight: 346.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.01
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.76

## 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: [11CH3]Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
- Properties:
- ChEMBL ID: CHEMBL207456
- Preferred name: PITTSBURGH COMPOUND B
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 255.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 45.15
- LogP: 3.71
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant Plasmodium falciparum Plasmepsin 2
- Assay organism: Plasmodium falciparum
- Target name: Plasmepsin II
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCc1ccc(C(=O)N(Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C2CCN(CCC(C)C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4530972
- Molecule type: Unknown
- Molecular weight: 569.62
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.69
- LogP: 9.14
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: c1ccc2cc(COC3C4CCC(N4)C3Oc3ccc(OCCSc4nc5ccccc5s4)cc3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4581955
- Molecule type: Unknown
- Molecular weight: 554.74
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 52.61
- LogP: 7.09
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of phosphorylated form of rat liver glycogen phosphorylase
- Assay organism: Rattus norvegicus
- Target name: Glycogen phosphorylase, liver form
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cl.OC[C@H]1NC[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL215137
- Molecule type: Small molecule
- Molecular weight: 169.61
- Heavy atoms: 10
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 72.72
- LogP: -1.91
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: OC[C@H]1CN(CCCc2ccccc2)C[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL213661
- Molecule type: Small molecule
- Molecular weight: 265.35
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 63.93
- LogP: 0.27
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SGC7901 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1c2[nH]c3ccccc3c2cc[n+]1CCCCCC[n+]1ccc2c([nH]c3ccccc32)c1C.[Br-].[Br-]
- Properties:
- ChEMBL ID: CHEMBL3798390
- Molecule type: Small molecule
- Molecular weight: 608.42
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 0
- TPSA: 39.34
- LogP: 0.42
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37760; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: [Br-].[Br-].c1ccc2c(c1)[nH]c1c[n+](CCCC[n+]3ccc4c(c3)[nH]c3ccccc34)ccc12
- Properties:
- ChEMBL ID: CHEMBL1088353
- Molecule type: Small molecule
- Molecular weight: 552.31
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 0
- TPSA: 39.34
- LogP: -0.98
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Tyrosine-protein kinase ZAP-70
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL457519
- Molecule type: Small molecule
- Molecular weight: 395.47
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 132.59
- LogP: 2.26
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: COc1cc(Nc2nc(NCc3ccncc3)n3ccnc3c2C(N)=O)cc(OC)c1
- Properties:
- ChEMBL ID: CHEMBL512190
- Molecule type: Small molecule
- Molecular weight: 419.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 128.69
- LogP: 2.6
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical activators of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 518 ]
- Assay organism: Homo sapiens
- Target name: Alkaline phosphatase, germ cell type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1334710
- Molecule type: Small molecule
- Molecular weight: 355.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.24
- LogP: 3.35
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 79400; units nM; pChEMBL 4.1; comment Active

## Query Molecule B
- Canonical SMILES: CCCn1c(C(O)c2ccc3c(c2)OCO3)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1458324
- Molecule type: Small molecule
- Molecular weight: 310.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.51
- LogP: 3.26
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to His-6 tagged BRD4 BD1 bromodomain (unknown origin) incubated for 10 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(C#CC(C)N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL4798822
- Molecule type: Unknown
- Molecular weight: 489.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.39
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14.1; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(C#CC(C)(C)N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
- Properties:
- ChEMBL ID: CHEMBL4745517
- Molecule type: Unknown
- Molecular weight: 503.67
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.39
- LogP: 4.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human butyrylcholinesterase in plasma using butyrylthiocholineiodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC(C)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4752813
- Molecule type: Unknown
- Molecular weight: 506.4
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 2.23
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5800; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCc1ccc(SC)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4790739
- Molecule type: Unknown
- Molecular weight: 538.46
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 40.8
- LogP: 2.39
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha4beta7 assessed as inhibition of Mn(2+)-activated adhesion of mouse TK-1 T cells to mouse MAdCAM-1 incubated for 1 hr by cell adhesion assay
- Assay organism: Mus musculus
- Assay cell type: T-cell
- Target name: Integrin alpha-4/beta-7
- Target type: PROTEIN COMPLEX
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-c2ccc(C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)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](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)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2069362
- Molecule type: Unknown
- Molecular weight: 2030.46
- Heavy atoms: 143
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 24
- TPSA: 992.93
- LogP: -8.16
- Rotatable bonds: 70
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14300; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)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](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(C2CCCCC2)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2069369
- Molecule type: Unknown
- Molecular weight: 2008.46
- Heavy atoms: 141
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 24
- TPSA: 992.93
- LogP: -8.35
- Rotatable bonds: 69
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human T98G cells assessed as DNA fragmentation at 1 uM after 48 hrs by DAPI staining
- Assay organism: Homo sapiens
- Assay cell type: T98G
- Target name: T98G
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=NNC(=S)Nc1ccc(I)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2037342
- Molecule type: Small molecule
- Molecular weight: 396.26
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 3.4
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.36

## 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(=NNC(=S)Nc1ccc(Cl)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL2037339
- Molecule type: Small molecule
- Molecular weight: 304.81
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 1