jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Saccharomyces cerevisiae
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CCCCCCCC1=CC(=O)C(O)(CCCCCC)O1
- Properties:
- ChEMBL ID: CHEMBL506284
- Molecule type: Small molecule
- Molecular weight: 282.42
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.49
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.57

## 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: CCCCCCCC1CC(O)=C(CCCCCC)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL463476
- Preferred name: PSEUDOPYRONINE B
- Molecule type: Small molecule
- Molecular weight: 296.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 5.44
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51 L100I mutant expressed in Escherichia coli JM109
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCC1(c2ccc(COc3cccc(Cl)c3)cc2)Oc2ccccc2-n2cccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL225004
- Molecule type: Small molecule
- Molecular weight: 443.93
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 6.59
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
- Properties:
- ChEMBL ID: CHEMBL223228
- Preferred name: EFAVIRENZ
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.68
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.33
- LogP: 4.07
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in zebra fish embryos assessed as lack of somite formation at 25 to 100 uM measured after 24 hrs by stereomicroscope analysis
- Assay organism: Danio rerio
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(Cl)cc1/C=C/C(=O)N1CCN(c2ccc(F)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5209426
- Molecular weight: 409.29
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.7

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

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5198971
- Molecular weight: 379.26
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against [3H]glycine binding site of N-methyl-D-aspartate glutamate receptor 1 in rat cortical membranes
- Target name: Glutamate NMDA receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=P(O)(O)c1cc2c(Cl)cc(Cl)cc2nc1O
- Properties:
- ChEMBL ID: CHEMBL412897
- Molecule type: Small molecule
- Molecular weight: 294.03
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 90.65
- LogP: 2.05
- 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 = 5.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5100; units nM; pChEMBL 5.29

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1O
- Properties:
- ChEMBL ID: CHEMBL294792
- Molecule type: Small molecule
- Molecular weight: 279.16
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 156.7
- LogP: 1.45
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 5.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Western equine encephalitis virus infected in BSR-T7 cells assessed as inhibition of viral genome replicon replication measured after 18 to 24 hrs by luciferase assay
- Assay organism: Western equine encephalitis virus
- Assay cell type: BSR-T7/5
- Target name: Western equine encephalitis virus
- Target type: ORGANISM
- Target organism: Western equine encephalitis virus

## Reference Molecule A
- Canonical SMILES: CC(NC(=O)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)C1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL4849010
- Molecule type: Unknown
- Molecular weight: 540.11
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.34
- LogP: 6.11
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: O=C(NCC1CCc2ccccc21)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4857635
- Molecule type: Unknown
- Molecular weight: 526.08
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.34
- LogP: 6.04
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in BMP2-mediated osteoblastogenesis in mouse C2C12 cells assessed as increase in BMP6 mRNA level at 10 uM by SYBR-based RT-PCR
- Assay cell type: C2C12
- Target name: Bone morphogenetic protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1927048
- Molecule type: Small molecule
- Molecular weight: 151.17
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.32
- LogP: 1.06
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.48

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

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

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1467165
- Molecule type: Small molecule
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.32
- LogP: 1.83
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human fibroblast assessed as reduction in cell viability at up to 0.5 mg/ml measured after 48 hrs by fluorescent live-cell promega ApoLive-glo multiplex assay
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: Fibroblast
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4853202
- Molecule type: Unknown
- Molecular weight: 483.52
- Heavy atoms: 33
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 14
- TPSA: 256.59
- LogP: -5.84
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.17

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

## Query Molecule B
- Canonical SMILES: C[C@H](N)[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4873586
- Molecule type: Unknown
- Molecular weight: 499.51
- Heavy atoms: 34
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 276.82
- LogP: -6.87
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells expressing wildtype rearranged during transfection kinase-CCDC6 incubated for 74 to 76 hrs by cell counting kit 8 method
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)ccnc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5273620
- Molecular weight: 598.68
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 119.4
- LogP: 5.71
- Rotatable bonds: 8
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13.8; units nM; pChEMBL 7.86

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)N4CCCC5CCCCC54)cc3)c2cc1C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5286410
- Molecular weight: 554.65
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 124.6
- LogP: 5.41
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human recombinant NR1/NR2B receptor expressed in frog oocytes assessed as inhibition of glutamate/glycine-induced current by two electrode voltage clamp method
- Assay organism: Homo sapiens
- Assay cell type: Oocyte
- Target name: Glutamate NMDA receptor; GRIN1/GRIN2B
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)Nc1ccc(CCCC(=O)NCCc2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL593450
- Molecule type: Small molecule
- Molecular weight: 429.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 4.05
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1860; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)Nc1ccc(CCC(=O)NNC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL593711
- Molecule type: Small molecule
- Molecular weight: 461.4
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 99.33
- LogP: 3.32
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Woodchuck hepatitis virus
- Target type: ORGANISM
- Target organism: Woodchuck hepatitis virus

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## 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)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1486
- Preferred name: TENOFOVIR DISOPROXIL FUMARATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 635.52
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 260.04
- LogP: 2.75
- Rotatable bonds: 15
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human N-terminal truncated HSP90 (9 to 236 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation rate constant by biolayer interferometry assay
- Assay organism: Homo sapiens
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=S(=O)(Nc1ccc(Nc2ccnc(N3CCNCC3)n2)cc1)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4792774
- Molecule type: Unknown
- Molecular weight: 523.06
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 99.25
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 18400; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: CCCCc1ccc(S(=O)(=O)Nc2ccc(Nc3ccnc(N4CCNCC4)n3)cc2)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL4797854
- Molecule type: Unknown
- Molecular weight: 503.07
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 99.25
- LogP: 4.2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of coagulation factor X
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)c1
- Properties:
- ChEMBL ID: CHEMBL78057
- Molecule type: Small molecule
- Molecular weight: 703.89
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 198.73
- LogP: 2.63
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 160; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL77428
- Molecule type: Small molecule
- Molecular weight: 724.31
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 196.23
- LogP: 3.19
- Rotatable bonds: 18
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at GLP1R expressed in HEK293 cells assessed as stimulation of cAMP production by luciferase reporter gene assay
- Assay cell type: HEK293
- Target name: Glucagon-like peptide 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)N[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1222082
- Molecule type: Protein
- Molecular weight: 3510.81
- Heavy atoms: 248
- Hydrogen bond donors: 55
- Hydrogen bond acceptors: 51
- TPSA: 1555.81
- LogP: -17.46
- Rotatable bonds: 115
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.57; units nM; pChEMBL 9.24

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)CN[C@@H](Cc1cnc[nH]1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1222102
- Molecule type: Small molecule
- Molecular weight: 3381.73
- Heavy atoms: 239
- Hydrogen bond donors: 48
- Hydrogen bond acceptors: 48
- TPSA: 1388.92
- LogP: -12.04
- Rotatable bonds: 111
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 10.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
- Assay organism: Bacillus anthracis
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Bacillus anthracis

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccccc2)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL1270533
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.05
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: COc1cc(-c2ccccc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
- Properties:
- ChEMBL ID: CHEMBL520358
- Molecule type: Small molecule
- Molecular weight: 358.45
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.05
- LogP: 3.78
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 5.96