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: Poly [ADP-ribose] polymerase tankyrase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc(C(=O)N2CCN(C(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4060134
- Molecule type: Small molecule
- Molecular weight: 482.51
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 126.44
- LogP: 1.75
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.41

## 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
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
- Properties:
- ChEMBL ID: CHEMBL4064332
- Molecule type: Small molecule
- Molecular weight: 304.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68
- LogP: 3.54
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: substrate
- Assay description: TP_TRANSPORTER: uptake in OCT1-expressing HEK293 cells
- Assay cell type: HEK293
- Target name: Solute carrier family 22 member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN/C(=N\CCSCc1nc[nH]c1C)NC#N
- Properties:
- ChEMBL ID: CHEMBL30
- Preferred name: CIMETIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 252.35
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.89
- LogP: 0.6
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: substrate 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 substrate [+]

## Query Molecule B
- Canonical SMILES: C[N+](C)(C)CCO
- Properties:
- ChEMBL ID: CHEMBL920
- Preferred name: CHOLINE
- Molecule type: Small molecule
- Max clinical phase: 0.5
- Molecular weight: 104.17
- Heavy atoms: 7
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: -0.32
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 1
- Fraction Csp3: 1
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of hypoxia-induced HIF1 activation in human T47D cells after 16 hrs by pTK-HRE3-luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc6c(c5)OCO6)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)ccc1O
- Properties:
- ChEMBL ID: CHEMBL445601
- Preferred name: 4-O-DEMETHYLMANASSANTIN B
- Molecule type: Small molecule
- Molecular weight: 702.8
- Heavy atoms: 51
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 134.53
- LogP: 7.23
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc6c(c5)OCO6)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
- Properties:
- ChEMBL ID: CHEMBL461308
- Preferred name: MANASSANTIN B
- Molecule type: Small molecule
- Molecular weight: 716.82
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 123.53
- LogP: 7.54
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor high affinity state by solid phase assay
- Assay organism: Homo sapiens
- Target name: Integrin alpha-V/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](CN2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
- Properties:
- ChEMBL ID: CHEMBL270690
- Molecule type: Small molecule
- Molecular weight: 440.46
- Heavy atoms: 31
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 7
- TPSA: 227.63
- LogP: -4.33
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.12; units nM; pChEMBL 8.29

## Query Molecule B
- Canonical SMILES: N=C1NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](N)CC(=O)N[C@@H]2CN[C@H](C2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL2372171
- Molecule type: Small molecule
- Molecular weight: 440.46
- Heavy atoms: 31
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 227.63
- LogP: -4.33
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Estrogen receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(N1CCc2cc(O)ccc2C1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1615276
- Molecule type: Small molecule
- Molecular weight: 281.25
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 1.6
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 600; units nM; pChEMBL 6.22
- type EC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL4208749
- Molecule type: Small molecule
- Molecular weight: 290.32
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.69
- LogP: 3.31
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: LC50
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human A549 cells after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC[C@@]23CC[C@@H](O2)C(C)(C)[C@@H]3C=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1082394
- Molecule type: Small molecule
- Molecular weight: 290.36
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 44.76
- LogP: 2.85
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.78

## 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 LC50; comment Not Active

## Query Molecule B
- Canonical SMILES: C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1ccc2ccc(=O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL1082630
- Molecule type: Small molecule
- Molecular weight: 382.5
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effective concentration in rat in the absence of Magnesium
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL395429
- Preferred name: OXYTOCIN
- Molecule type: Protein
- Max clinical phase: 4
- Molecular weight: 1007.21
- Heavy atoms: 69
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 399.53
- LogP: -3.61
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.6; units nM; pChEMBL 9.22

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC(C)(C)SS[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2372251
- Molecule type: Unknown
- Molecular weight: 1006.22
- Heavy atoms: 69
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 14
- TPSA: 373.51
- LogP: -1.81
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in human liver microsomes assessed as formation of -15 Dalton ketone derived glutathione conjugates by GSH trapping technique
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Liver microsomes
- Target type: SUBCELLULAR
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CCCC/C1=N\O
- Properties:
- ChEMBL ID: CHEMBL265434
- Molecule type: Small molecule
- Molecular weight: 125.17
- Heavy atoms: 9
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 1.95
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: ON=C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL137035
- Preferred name: CYCLOHEXANONE OXIME
- Molecule type: Small molecule
- Molecular weight: 113.16
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.59
- LogP: 1.78
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Hamster
- Target type: ORGANISM
- Target organism: Cricetinae

## Reference Molecule A
- Canonical SMILES: CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(C(=O)O)c3)c(=O)c3cc(O)ccc31)OCO2
- Properties:
- ChEMBL ID: CHEMBL1272137
- Molecule type: Small molecule
- Molecular weight: 501.49
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 135.29
- LogP: 4.03
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.35

## 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 Inhibition; units %; comment Active
- type Inhibition; units %; comment Active
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)O[C@H]1CC[C@H](C(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL4075773
- Molecule type: Small molecule
- Molecular weight: 710.72
- Heavy atoms: 50
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.68
- LogP: 7.72
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for anti-HIV-1 activity and the value is expressed as the concentration required for inhibiting viral multiplication by 50%
- Assay organism: Cricetulus griseus
- Assay cell type: SV-28
- Target name: SV-28
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2CC(O)C(CN(C)CCO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL115306
- Molecule type: Small molecule
- Molecular weight: 299.33
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.79
- LogP: -1.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 55000; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: Cc1cn(C2CC(O)C(C[N+](C)(C)CCCO)O2)c(=O)[nH]c1=O.[I-]
- Properties:
- ChEMBL ID: CHEMBL326813
- Molecule type: Small molecule
- Molecular weight: 455.29
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.55
- LogP: -4.04
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimycobacterial activity against Mycobacterium avium NJ 211 at 12.8 to 128 ug/mL
- Assay organism: Mycobacterium avium
- Target name: Mycobacterium avium
- Target type: ORGANISM
- Target organism: Mycobacterium avium

## Reference Molecule A
- Canonical SMILES: CCCCCCCCO[C@@H]1C[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)O1
- Properties:
- ChEMBL ID: CHEMBL486143
- Molecule type: Small molecule
- Molecular weight: 378.46
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 117.84
- LogP: 0.29
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- 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: CCCCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1F
- Properties:
- ChEMBL ID: CHEMBL456436
- Molecule type: Small molecule
- Molecular weight: 396.45
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 117.84
- LogP: 0.24
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as decrease in cell viability after 24 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: PC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCCN)C3=O
- Properties:
- ChEMBL ID: CHEMBL4092588
- Molecule type: Small molecule
- Molecular weight: 571.68
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.07
- LogP: 2.94
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2800; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: COc1ccc(CNCCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCNCc2ccc(OC)c(OC)c2OC)C4=O)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4444654
- Molecule type: Unknown
- Molecular weight: 740.81
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 154.2
- LogP: 4.44
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.87
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of BChE from equine serum by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: CN1CCC=C(c2nsnc2OCCCOCCCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
- Properties:
- ChEMBL ID: CHEMBL589352
- Molecule type: Small molecule
- Molecular weight: 662.95
- Heavy atoms: 47
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 101.5
- LogP: 7.21
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5.89; units nM; pChEMBL 8.23

## Query Molecule B
- Canonical SMILES: CN1CCC=C(c2nsnc2OCCCOCCC(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)C1
- Properties:
- ChEMBL ID: CHEMBL589495
- Molecule type: Small molecule
- Molecular weight: 634.89
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 101.5
- LogP: 6.43
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 7.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) at 200 uM by STD-NMR spectroscopic method
- Assay organism: Rattus norvegicus
- Target name: Protein arginine N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CN(CCN)Cc1ccccc1Sc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4094513
- Molecule type: Small molecule
- Molecular weight: 306.86
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.26
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.88

## 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: CN(C)CCN(C)Cc1ccccc1Sc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1617447
- Molecule type: Small molecule
- Molecular weight: 350.53
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 6.48
- LogP: 4.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory concentration against monkey plasma renin at pH 7.4
- Assay organism: Cercopithecidae
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL343968
- Molecule type: Small molecule
- Molecular weight: 705.97
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 144.75
- LogP: 4.74
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.76; units nM; pChEMBL 9.12

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL113841
- Preferred name: ZANKIREN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 705.99
- Heavy atoms: 48
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 152.17
- LogP: 2.83
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.62