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: Inhibition of human recombinant cathepsin L by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Procathepsin L
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL523501
- Molecule type: Small molecule
- Molecular weight: 364.88
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.5
- LogP: 5.13
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 260; units nM; pChEMBL 6.58

## Query Molecule B
- Canonical SMILES: CC(C)(C)CCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
- Properties:
- ChEMBL ID: CHEMBL523336
- Molecule type: Small molecule
- Molecular weight: 352.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 54.5
- LogP: 4.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human His6-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by ELISA
- Assay organism: Mus musculus
- Target name: Serine/threonine-protein kinase B-raf
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Cl
- Properties:
- ChEMBL ID: CHEMBL1079742
- Preferred name: ERLOTINIB HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 429.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.83
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2nc3sc(-c4ccc(Cl)cc4)cn3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4279008
- Molecule type: Small molecule
- Molecular weight: 341.82
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 39.42
- LogP: 4.79
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human Capan2 cells assessed as inhibition of cell growth at 75 uM incubated for 72 hrs by MTT assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: Capan-2
- Target name: Capan-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2ccc(CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4644726
- Molecule type: Unknown
- Molecular weight: 557.67
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 106.42
- LogP: 6.69
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.21

## 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: COc1ccc(S(=O)(=O)NC(=O)C(C)(C)Oc2ccc(CCOc3ccc(/N=N/c4ccccc4)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4636810
- Molecule type: Unknown
- Molecular weight: 573.67
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 115.65
- LogP: 6.39
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea pig cerebral cortex
- Assay organism: Cavia porcellus
- Assay tissue: Cerebral cortex
- Target name: Sodium channel alpha subunits; brain (Types I, II, III)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL282567
- Preferred name: PROADIFEN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 353.51
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 29.54
- LogP: 4.66
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL1086
- Preferred name: DIBUCAINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 343.47
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 3.49
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOc1ccc2c3ccnc(C)c3n(CC(C)C)c2c1
- Properties:
- ChEMBL ID: CHEMBL2314884
- Molecule type: Small molecule
- Molecular weight: 394.6
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 7.67
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCn1c2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2c2cc[n+](Cc3ccccc3)c(C)c21.[Br-]
- Properties:
- ChEMBL ID: CHEMBL1164796
- Molecule type: Small molecule
- Molecular weight: 577.39
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 18.04
- LogP: 3.74
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant 11betaHSD2 transfected in intact HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 11-beta-hydroxysteroid dehydrogenase type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](Oc6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL382614
- Molecule type: Small molecule
- Molecular weight: 604.83
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.9
- LogP: 8.29
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 48000; units nM; pChEMBL 4.32

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL207413
- Preferred name: ACETOXOLONE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 512.73
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.67
- LogP: 6.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Escherichia coli FPG assessed as reduction in enzyme-mediated incision using compound pre-incubated with AP-site containing DNA substrate for 30 mins at 37 degC followed by enzyme addition
- Assay organism: Escherichia coli
- Target name: Formamidopyrimidine-DNA glycosylase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: O=C(N/N=C/c1ccc(F)cc1)c1sc2ccccc2c1Cl
- Properties:
- ChEMBL ID: CHEMBL4437745
- Molecule type: Unknown
- Molecular weight: 332.79
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 41.46
- LogP: 4.46
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.56

## 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=C(NN=C1CCCCC1)c1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL4564367
- Molecule type: Unknown
- Molecular weight: 295.18
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.46
- LogP: 3.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Receptor-interacting serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1-c1cc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL5633137
- Molecular weight: 378.85
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.38
- LogP: 5.03
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: Clc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1-c1cccs1
- Properties:
- ChEMBL ID: CHEMBL5632899
- Molecular weight: 394.91
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 50.7
- LogP: 6.37
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to integrin alpha5beta5 receptor by ELISA
- Target name: Integrin alpha-V/beta-5
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccnc(NCc2sccc2-c2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL593703
- Molecule type: Small molecule
- Molecular weight: 513.66
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 91.32
- LogP: 6.08
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.25

## 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: Cc1ccnc(NCc2cn(-c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL594161
- Molecule type: Small molecule
- Molecular weight: 498.59
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 122.03
- LogP: 3.93
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: Cc1n[nH]c(=O)c2c1c1cc(F)ccc1n2Cc1cn(C2CCCCC2)nn1
- Properties:
- ChEMBL ID: CHEMBL3980709
- Molecule type: Small molecule
- Molecular weight: 380.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.39
- LogP: 3.47
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in iv dosed CD-1 mouse lung measured after 60 mins by Ex vivo whole body biodistribution based analysis
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc2c(ccn2-c2ccc([18F])cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5289283
- Molecular weight: 488.58
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.68
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.44

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(c1ccc2c(ccn2-c2ccc([18F])cc2)c1)N1CC(N2CCN(c3ncccn3)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5285976
- Molecular weight: 455.53
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.5
- LogP: 3.21
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)[C@H]1CC[C@](c2ccccc2)(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL203700
- Molecule type: Small molecule
- Molecular weight: 498.51
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 6.44
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.2; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: O=C1CN([C@H]2CC[C@](c3ccccc3)(N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)CC2)CCN1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL203961
- Molecule type: Small molecule
- Molecular weight: 629.64
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.86
- LogP: 7.23
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human NaV1.4 at 100 uM
- Assay organism: Homo sapiens
- Target name: Sodium channel protein type 4 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4633001
- Molecule type: Unknown
- Molecular weight: 2915.51
- Heavy atoms: 198
- Hydrogen bond donors: 44
- Hydrogen bond acceptors: 46
- TPSA: 1221.87
- LogP: -16.2
- Rotatable bonds: 40
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## 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: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CCC(N)=O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)CNC1=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4639782
- Molecule type: Unknown
- Molecular weight: 3795.71
- Heavy atoms: 256
- Hydrogen bond donors: 53
- Hydrogen bond acceptors: 60
- TPSA: 1532.22
- LogP: -15.93
- Rotatable bonds: 77
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Candida parapsilosis ATCC 22019 after 48 hrs by CLSI method
- Assay organism: Candida parapsilosis
- Target name: Candida parapsilosis
- Target type: ORGANISM
- Target organism: Candida parapsilosis

## Reference Molecule A
- Canonical SMILES: CCCCCC#CCC#CCC#CCC#CCCCC(=O)O
- Properties:
- ChEMBL ID: CHEMBL458328
- Molecule type: Small molecule
- Molecular weight: 296.41
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.01
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.59

## 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 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1630575
- Preferred name: CASPOFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1093.33
- Heavy atoms: 77
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 412.03
- LogP: -3.31
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.7