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: Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(-n2ncc3c(Br)cccc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL2349261
- Molecule type: Small molecule
- Molecular weight: 509.71
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.95
- LogP: 7.1
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CNc1cccc2c1cnn2-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2349265
- Molecule type: Small molecule
- Molecular weight: 459.86
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.98
- LogP: 6.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against methicillin-resistant Staphylococcus aureus 113 measured after 18 hrs in presence of polymyxin B by checkerboard assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4753210
- Molecule type: Unknown
- Molecular weight: 756.01
- Heavy atoms: 55
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 5
- TPSA: 223.87
- LogP: 5.34
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

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

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

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4749750
- Molecule type: Unknown
- Molecular weight: 697.93
- Heavy atoms: 50
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 6
- TPSA: 269.98
- LogP: 2.1
- Rotatable bonds: 26
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Mitogen-activated protein kinase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(Cc2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)c(=O)c2ccc(C)nc2n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2152390
- Molecule type: Small molecule
- Molecular weight: 525.61
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.52
- LogP: 4.1
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.37

## 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 EC50; relation =; value 4100; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2152382
- Molecule type: Small molecule
- Molecular weight: 490.94
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.63
- LogP: 3.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of equine serum BuChE preincubated for 15 mins followed by substrate addition and measured after 15 mins by Ellman's method
- Assay organism: Equus caballus
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Equus caballus

## Reference Molecule A
- Canonical SMILES: O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccc2Cl)on1
- Properties:
- ChEMBL ID: CHEMBL4525818
- Molecule type: Unknown
- Molecular weight: 365.82
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.92
- LogP: 4.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## 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 46100; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL636
- Preferred name: RIVASTIGMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Vesicular stomatitis virus infected in HEL cells assessed as inhibition of virus-induced cytopathic effect
- Assay organism: Vesicular stomatitis virus
- Target name: Vesicular stomatitis virus
- Target type: ORGANISM
- Target organism: Vesicular stomatitis virus

## Reference Molecule A
- Canonical SMILES: CC(C)OC(=O)OCOP(=O)(COCCn1cnc(N)nc1=O)OCOC(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL4063056
- Molecule type: Small molecule
- Molecular weight: 482.38
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 14
- TPSA: 189.62
- LogP: 1.46
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.18

## 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: CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)COCCn1cnc(N)nc1=O
- Properties:
- ChEMBL ID: CHEMBL4093465
- Molecule type: Small molecule
- Molecular weight: 546.69
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 138.79
- LogP: 5.67
- Rotatable bonds: 26
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition measured after 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NS(=O)(=O)c1ccc(Nc2ccc(Nc3cccc(NC(=O)CCCl)c3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5180711
- Molecular weight: 488.96
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 174.98
- LogP: 2.7
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39000; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: C=CCNC(=S)Nc1cccc(Nc2ccc(Nc3ccc(S(=O)(=O)NC(=N)N)cc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL5179987
- Molecular weight: 497.61
- Heavy atoms: 34
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 169.94
- LogP: 2.61
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX from human cloned adenosine A2B receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(O)cc3)cc2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL457881
- Molecule type: Small molecule
- Molecular weight: 327.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 80.02
- LogP: 2.68
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(O)cc3)c(O)c2n(CCC)c1=O
- Properties:
- ChEMBL ID: CHEMBL455999
- Molecule type: Small molecule
- Molecular weight: 343.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.25
- LogP: 2.39
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of Hoechst 33258 from DNA
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL406537
- Molecule type: Small molecule
- Molecular weight: 841.55
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 125.77
- LogP: 8.27
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.11

## 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: NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2c[nH]c3ccccc23)[nH]c2cc(Br)ccc12
- Properties:
- ChEMBL ID: CHEMBL406538
- Molecule type: Small molecule
- Molecular weight: 701.39
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 2
- TPSA: 102.49
- LogP: 7.56
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Disruption of membrane permeability in methicillin resistant Staphylococcus aureus clinical isolate 003 assessed as nucleic acid leakage at 2 to 4 times MIC
- Assay organism: Staphylococcus aureus
- Target name: Cell membrane
- Target type: SUBCELLULAR
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: CCCCCCc1c(-c2ccc(OCCCCN(C)C)cc2OCCCCN(C)C)oc2cc(OC)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5560242
- Molecular weight: 582.78
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 84.61
- LogP: 6.74
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.16

## 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: CCCCCCc1c(-c2ccc(OCC(=O)CN[C@H](CCCNC(=N)N)C(=O)OC)cc2OCC(=O)CN[C@H](CCCNC(=N)N)C(=O)OC)oc2cc(OC)cc(O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5564790
- Molecular weight: 868.99
- Heavy atoms: 62
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 16
- TPSA: 312.73
- LogP: 1.98
- Rotatable bonds: 29
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells after 48 hrs by MTT 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: COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1cccs1)C1=C(CC(C)(C)CC1=O)N3
- Properties:
- ChEMBL ID: CHEMBL4162151
- Molecule type: Small molecule
- Molecular weight: 529.66
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 66.02
- LogP: 7.29
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)C(c1ccc2c(c1)OCO2)C1=C(CC(C)(C)CC1=O)N3
- Properties:
- ChEMBL ID: CHEMBL4169907
- Molecule type: Small molecule
- Molecular weight: 567.64
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 84.48
- LogP: 6.96
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Serratia marcescens ATCC 14756 assessed as reduction in microbial growth at 20 uM after 18 hrs by resazurin based assay
- Assay organism: Serratia marcescens
- Target name: Serratia marcescens
- Target type: ORGANISM
- Target organism: Serratia marcescens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(OC)cc2c1-c1oc(C)cc(=O)c1CO2
- Properties:
- ChEMBL ID: CHEMBL4796354
- Molecule type: Unknown
- Molecular weight: 302.28
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.97
- LogP: 2.3
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.79

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

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

## Query Molecule B
- Canonical SMILES: C=C1OC(=O)c2c(O)cc(OC)c(C)c2[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL4761235
- Molecule type: Unknown
- Molecular weight: 234.25
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 2.5
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: inhibition concentration required against coxsackievirus B5 was determined by plaque reduction assay
- Assay organism: Coxsackievirus
- Target name: Coxsackievirus
- Target type: ORGANISM
- Target organism: Coxsackievirus

## Reference Molecule A
- Canonical SMILES: CCO/N=C/c1ccc(OCCCCCN2CCN(c3ccncc3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL365461
- Molecule type: Small molecule
- Molecular weight: 396.49
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.26
- LogP: 3.94
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4740; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: O=C1N(CCCCCOc2ccc(-c3ccc(Cl)cc3)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL45426
- Molecule type: Small molecule
- Molecular weight: 435.96
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 5.89
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Evaluated for its binding affinity towards Cannabinoid receptor 1 (CB1)
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(=O)NCc3ccc(S(N)(=O)=O)cc3)cc1OC2(C)C
- Properties:
- ChEMBL ID: CHEMBL336658
- Molecule type: Small molecule
- Molecular weight: 554.75
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 118.72
- LogP: 5.8
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCC(C#N)c3ccccc3)cc1OC2(C)C
- Properties:
- ChEMBL ID: CHEMBL337536
- Molecule type: Small molecule
- Molecular weight: 457.66
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 53.25
- LogP: 8.15
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of SIRT6 in human NCI-H1299 cells assessed as decrease in acetylation of H3K9 level at 30 uM measured for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: NCI-H1299
- Target name: NAD-dependent protein deacylase sirtuin-6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OCCN1CCN(c2ncccc2C2Nc3ccccc3-n3cccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5396235
- Molecular weight: 375.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.56
- LogP: 2.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## 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: COCCN1CCN(c2ncccc2C2Nc3ccccc3-n3cccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5396863
- Molecular weight: 389.5
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 45.56
- LogP: 3.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human 5-HT2A receptor in BEK cells
- Assay cell type: BEK
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL89934
- Molecule type: Small molecule
- Molecular weight: 435.63
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 26.79
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
- Properties:
- ChEMBL ID: CHEMBL131482
- Molecule type: Small molecule
- Molecular weight: 461.67
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 26.79
- LogP: 5.18
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
- Assay organism: Homo sapiens
- Target name: Integrin alpha-IIb/beta-3
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
- Properties:
- ChEMBL ID: CHEMBL202295
- Molecule type: Small molecule
- Molecular weight: 447.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.17
- LogP: 3.94
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65.4; units nM; pChEMBL 7.18

## Query Molecule B
- Canonical SMILES: O=C(O)C[C@H](Cc1nc(CCCCNc2ccccn2)no1)c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL201568
- Molecule type: Small molecule
- Molecular weight: 424.46
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 119.6
- LogP: 3.43
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.9