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: Antiviral activity against Vaccinia virus infected in african green monkey Vero 76 cells assessed as inhibition of virus-induced cytopathic effect after 3 days by microscopic analysis
- Assay organism: Vaccinia virus
- Assay cell type: Vero
- Target name: Vaccinia virus
- Target type: ORGANISM
- Target organism: Vaccinia virus

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)C[C@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2397387
- Molecule type: Small molecule
- Molecular weight: 293.33
- Heavy atoms: 21
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@H](CCO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL360506
- Molecule type: Small molecule
- Molecular weight: 279.3
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 130.31
- LogP: -0.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Trypanosoma cruzi cruzain assessed as reduction in 7-amino-4-methylcoumarin production using Z-FR-AMC as substrate and measured up to 60 mins by fluorescence based method
- Assay organism: Trypanosoma cruzi
- Target name: Cruzipain
- Target type: SINGLE PROTEIN
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: O=C(O)CCc1nc2ccccc2[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4558626
- Molecule type: Unknown
- Molecular weight: 218.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.05
- LogP: 0.94
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.8

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

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

## Query Molecule B
- Canonical SMILES: O=C1CNc2ccccc2N1
- Properties:
- ChEMBL ID: CHEMBL4583027
- Molecule type: Unknown
- Molecular weight: 148.16
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 1.05
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of VEGFR2 degradation in human U87 cells upto 10 uM incubated for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U87
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCN=[N+]=[N-])C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5624529
- Molecular weight: 555.71
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 160.39
- LogP: 3.71
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.17

## 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#CCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5630349
- Molecular weight: 488.85
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human PXR
- Assay organism: Homo sapiens
- Target name: Nuclear receptor subfamily 1 group I member 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL496307
- Molecule type: Small molecule
- Molecular weight: 526.49
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.85
- LogP: 6.72
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: Cn1c(-c2ccc(-c3ccccc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
- Properties:
- ChEMBL ID: CHEMBL494638
- Molecule type: Small molecule
- Molecular weight: 434.37
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 6.93
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HEK293 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Cl)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4850588
- Molecule type: Unknown
- Molecular weight: 435.84
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 4.86
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4920; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(Br)c3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4872224
- Molecule type: Unknown
- Molecular weight: 480.29
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.94
- LogP: 4.97
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation at 10 uM after 24 hrs by thioflavin-T fluorescence method
- Assay organism: Homo sapiens
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=N/CCCN2C(=O)c3cccc4cccc(c34)C2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4476323
- Molecule type: Unknown
- Molecular weight: 388.42
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.2
- LogP: 3.66
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.4

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

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

## Query Molecule B
- Canonical SMILES: Nc1c2c(nc3ccccc13)CCCC2
- Properties:
- ChEMBL ID: CHEMBL95
- Preferred name: TACRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 198.27
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.91
- LogP: 2.7
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 subtype BC CNE15 pseudovirus assessed as inhibition of viral infection in Ghost (3)X4/R5 cells after 48 hrs by Bright-Glo luciferase reporter gene assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4287830
- Molecule type: Unknown
- Molecular weight: 3119.68
- Heavy atoms: 220
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 41
- TPSA: 1207.89
- LogP: -3.65
- Rotatable bonds: 97
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.3; units nM; pChEMBL 8.48

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@]2(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N2)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4281745
- Molecule type: Unknown
- Molecular weight: 3112.73
- Heavy atoms: 220
- Hydrogen bond donors: 40
- Hydrogen bond acceptors: 39
- TPSA: 1144.57
- LogP: -0.95
- Rotatable bonds: 82
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.99

Answer: 8.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to BCL-XL (unknown origin) by 15N HSQC NMR analysis
- Assay organism: Homo sapiens
- Target name: Bcl-2-like protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL73380
- Molecule type: Small molecule
- Molecular weight: 170.21
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 3.06
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 2.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 6000000; units nM; pChEMBL 2.22

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc(-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL106708
- Molecule type: Small molecule
- Molecular weight: 216.21
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.19
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 3.52
## 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 under hypoxia conditions by SRB 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: COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCCn1c([N+](=O)[O-])cnc1C
- Properties:
- ChEMBL ID: CHEMBL3355890
- Molecule type: Small molecule
- Molecular weight: 513.35
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.23
- LogP: 5.03
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5410; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCn4ccnc4[N+](=O)[O-])cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3355881
- Molecule type: Small molecule
- Molecular weight: 472.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 117.23
- LogP: 4.72
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of elF4A-mediated renilla luciferase translational activity at 200 to 2000 nM in presence of HCV IRES element
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)[C@@H](C)C[C@@H](N)CC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
- Properties:
- ChEMBL ID: CHEMBL1221966
- Preferred name: PATEAMINE A
- Molecule type: Small molecule
- Molecular weight: 555.79
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 94.75
- LogP: 5.66
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.37

## 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

## Query Molecule B
- Canonical SMILES: C/C(=C\[C@H](C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1)[C@@H]1OC(=O)/C=C/CC/C=C/C=C\[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL1221911
- Preferred name: LACTIMIDOMYCIN
- Molecule type: Small molecule
- Molecular weight: 457.57
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 109.77
- LogP: 3.34
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-fibrogenic activity against human Pulmonary fibroblast cells assessed as mitigation of TGF-beta1 induced COL1A1 mRNA expression level at 0.5 to 1 uM pretreated for 1hrs followed by TGF-beta1 stimulation and measured after 3 days by qRT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1nc2cc(/C=C/C(=O)NO)ccc2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2425955
- Molecule type: Small molecule
- Molecular weight: 321.34
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.22
- LogP: 2.21
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.44

## 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: O=C(NO)c1ccc(Cn2c(=O)[nH]c(=O)c3cccc(Cl)c32)cc1
- Properties:
- ChEMBL ID: CHEMBL5438457
- Molecular weight: 345.74
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 104.19
- LogP: 1.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG expressed in CHO cells by Q-patch automated patch clamp assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5567610
- Molecular weight: 471.38
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.53
- LogP: 3.64
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8710; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3ncsc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5594301
- Molecular weight: 456.37
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.51
- LogP: 4.06
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Fc-epsilon RI-alpha human mast cell receptor was determined
- Target name: High affinity immunoglobulin epsilon receptor subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C
- Properties:
- ChEMBL ID: CHEMBL412391
- Molecule type: Protein
- Molecular weight: 2593.28
- Heavy atoms: 178
- Hydrogen bond donors: 41
- Hydrogen bond acceptors: 38
- TPSA: 1121.03
- LogP: -12.45
- Rotatable bonds: 92
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25000; units nM; pChEMBL 4.6

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(C)C
- Properties:
- ChEMBL ID: CHEMBL275575
- Molecule type: Protein
- Molecular weight: 2534.21
- Heavy atoms: 174
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 37
- TPSA: 1047.84
- LogP: -11
- Rotatable bonds: 87
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Penicillium fellutanum exo beta-D-galactofuranosidase assessed as 4-nitrophenol release at 0.2 to 1 mM by spectrophotometry
- Assay organism: Penicillium fellutanum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@H]1O[C@H](CS[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL502361
- Molecule type: Small molecule
- Molecular weight: 342.37
- Heavy atoms: 22
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 149.07
- LogP: -3.39
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.3

## 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: CC1(C)O[C@H]2[C@@H](O1)[C@@H](CS[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)O[C@@H]1OC(C)(C)O[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL511122
- Molecule type: Small molecule
- Molecular weight: 438.5
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 136.3
- LogP: -1.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 1