jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to NLK
- Target name: Serine/threonine-protein kinase NLK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
- Properties:
- ChEMBL ID: CHEMBL603469
- Preferred name: LESTAURTINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 88.65
- LogP: 3.47
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 770; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HepG2 cells after 3 days by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c1cc(-c3ccco3)ccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2413437
- Molecule type: Small molecule
- Molecular weight: 382.38
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 139.79
- LogP: 1.04
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ncnc2c1c1ccccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL2413448
- Molecule type: Small molecule
- Molecular weight: 344.37
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 103.87
- LogP: 0.26
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human mGluR2 expressed in CHO dhfr cells co-expressing G-protein Galpha16 assessed as potentiation of glutamate-induced calcium flux by LIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCC[C@@H]1CN(c2ccccc2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL1094762
- Molecule type: Small molecule
- Molecular weight: 247.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 3.98
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13800; units nM; pChEMBL 4.86

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(OC[C@@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL1094763
- Molecule type: Small molecule
- Molecular weight: 350.42
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.56
- LogP: 4.26
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RCC4 cells after 4 days by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: RCC4
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: NCCOCCOCCOCCOCCOCCOCC#Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3105162
- Molecule type: Small molecule
- Molecular weight: 684.81
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 169.56
- LogP: 2.22
- Rotatable bonds: 24
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.09

## 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: Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1
- Properties:
- ChEMBL ID: CHEMBL565269
- Molecule type: Small molecule
- Molecular weight: 267.36
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.81
- LogP: 4.26
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HSV1 KOS infected in HEL cells by viral CPE assay
- Assay organism: Human alphaherpesvirus 1
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 1
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 1

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2C[C@@H](CO)OCP(=O)(O)O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL419692
- Molecule type: Small molecule
- Molecular weight: 319.21
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 176.58
- LogP: -1.79
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 780; units nM; pChEMBL 6.11

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL290635
- Molecule type: Small molecule
- Molecular weight: 475.63
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.14
- LogP: 4.05
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4300; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL290049
- Molecule type: Small molecule
- Molecular weight: 447.57
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 93.14
- LogP: 3.27
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human SIK2 (1 to 276 residues) using KKKVSRSGLYRSPSMPENLNRPR as substrate measured after 40 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase SIK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCNc1ccnc(Nc2cccc(NC(=O)N3CCCC3)c2)n1)C1CCC1
- Properties:
- ChEMBL ID: CHEMBL5075360
- Molecule type: Unknown
- Molecular weight: 437.55
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 111.28
- LogP: 3.57
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 481; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: c1cc(CN2CCOCC2)cc(Nc2nccc(NCCc3cnc[nH]3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL5085698
- Molecule type: Unknown
- Molecular weight: 379.47
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 90.99
- LogP: 2.43
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Phytotoxicity against Lactuca sativa (lettuce) assessed as reduction of shoot elongation at 10'-7 M measured daily for 5 days relative to control
- Assay organism: Lactuca sativa
- Target name: Lactuca sativa
- Target type: ORGANISM
- Target organism: Lactuca sativa

## Reference Molecule A
- Canonical SMILES: COc1cc(CCC(=O)O)ccc1Oc1ccccc1CCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL2269140
- Preferred name: APTENIOL F
- Molecule type: Small molecule
- Molecular weight: 344.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 93.06
- LogP: 3.52
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.72

## 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: COC(=O)CCc1ccc(Oc2ccc(CCC(=O)OC)cc2OC)cc1
- Properties:
- ChEMBL ID: CHEMBL2269137
- Preferred name: APTENIOL C
- Molecule type: Small molecule
- Molecular weight: 372.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 3.7
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.63

## 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: In vitro inhibitory activity against human carbonic anhydrase II
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
- Properties:
- ChEMBL ID: CHEMBL538245
- Molecule type: Small molecule
- Molecular weight: 340.92
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.19
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.5; units nM; pChEMBL 8.6

## Query Molecule B
- Canonical SMILES: CNCc1cc2sc(S(N)(=O)=O)cc2s1.Cl
- Properties:
- ChEMBL ID: CHEMBL552892
- Molecule type: Small molecule
- Molecular weight: 298.84
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 72.19
- LogP: 1.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against coagulation factor VII (fVIIa)
- Target name: Coagulation factor VII
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(F)(F)F)cc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL35754
- Molecule type: Small molecule
- Molecular weight: 475.39
- Heavy atoms: 33
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 120.1
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc2c(c1)OCCO2
- Properties:
- ChEMBL ID: CHEMBL33705
- Molecule type: Small molecule
- Molecular weight: 397.44
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 138.56
- LogP: 1.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human H441 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H441
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)C1
- Properties:
- ChEMBL ID: CHEMBL456191
- Molecule type: Small molecule
- Molecular weight: 398.33
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 166.72
- LogP: 1.84
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## Query Molecule B
- Canonical SMILES: CCCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL515670
- Molecule type: Small molecule
- Molecular weight: 398.33
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 166.72
- LogP: 1.84
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for inhibition against 95 pM ATPase activity of west nile virus (WNV) in presence of ATP adjusted to 1*10e-5 of Km of enzyme
- Assay organism: West Nile virus
- Target name: West Nile virus
- Target type: ORGANISM
- Target organism: West Nile virus

## Reference Molecule A
- Canonical SMILES: N=C1N=C(N)N=C(N)C2N=CN(C3O[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@H](O)[C@@H]3O)C12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL611003
- Molecule type: Small molecule
- Molecular weight: 573.22
- Heavy atoms: 35
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 328.55
- LogP: -7.11
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CCN(CC)CC.CCN(CC)CC.O=C1NNC(=O)C2C(N=CN2C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)N1
- Properties:
- ChEMBL ID: CHEMBL610669
- Molecule type: Small molecule
- Molecular weight: 743.58
- Heavy atoms: 47
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 15
- TPSA: 301.82
- LogP: -1.14
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition concentration against EV-71 (BrCR) genotype A
- Assay organism: Enterovirus
- Target name: Enterovirus
- Target type: ORGANISM
- Target organism: Enterovirus

## Reference Molecule A
- Canonical SMILES: O=C1N(CCCCCCOc2ccc(C(F)(F)F)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL296696
- Molecule type: Small molecule
- Molecular weight: 407.44
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 4.98
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1370; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: O=C1N(CCCCCCOc2ccc(Br)cc2)CCN1c1ccncc1
- Properties:
- ChEMBL ID: CHEMBL291183
- Molecule type: Small molecule
- Molecular weight: 418.34
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.67
- LogP: 4.73
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC3/GST-tagged NCOR1 DAD (397 to 503 residues) expressed in baculovirus expression system using Fluor de Lys as substrate by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3/NCoR1
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL3622374
- Molecule type: Small molecule
- Molecular weight: 389.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.83
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 240; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
- Properties:
- ChEMBL ID: CHEMBL3622375
- Molecule type: Small molecule
- Molecular weight: 434.48
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 128.97
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human oxytocin receptor expressed in CHO cells assessed as increase in intracellular calcium flux measured for 90 sec by fluo-4 dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## 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)N(C)C(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3814617
- Molecule type: Protein
- Molecular weight: 1021.23
- Heavy atoms: 70
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 390.74
- LogP: -3.27
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 25.99; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3813982
- Molecule type: Small molecule
- Molecular weight: 1020.25
- Heavy atoms: 70
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 14
- TPSA: 355.93
- LogP: -1.86
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.1