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: Enzyme Activity Assay (pH=5): The compounds in DMSO solution (0.5 μL/well) were transferred to a black 96-well plate (the final titration started from 100 μM, a 12 or 24-point 2-fold dilution series). Enzyme solution (33.5 μL, 7.5 nM final concentration, in pH 5.9 buffer) was transferred to the wells. After 5 min of incubation at room temperature, the enzyme reaction was initiated by the addition of blue substrate (4MU-β-Glc) (33 μL/well). The final concentration of the blue substrate was 1.5 mM. The blue substrate reaction was terminated by the addition of 33 μL/well stop solution (1 M NaOH and 1 M glycine mixture, pH 10) after 30 min of incubation at 37° C. The fluorescence was then measured in a Biotek Synergy H1 multi-mode plate reader with Ex=365 nm and Em=440 nm. The selected compounds were further assayed under pH 5 to evaluate their selectivity under various pH conditions.
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cncc(-c2nc(N[C@@H]3CCc4ccccc4C3)c3ccccc3n2)c1
- Properties:
- ChEMBL ID: CHEMBL3923147
- Molecule type: Small molecule
- Molecular weight: 352.44
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.7
- LogP: 4.66
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.58

## 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 IC50; relation =; value 22.4; units nM; pChEMBL 7.65; comment 853567
- type IC50; relation =; value 30.1; units nM; pChEMBL 7.52; comment 853570

## Query Molecule B
- Canonical SMILES: c1ccc(-c2nc(NC3Cc4ccccc4C3)c3ccccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3939100
- Molecule type: Small molecule
- Molecular weight: 337.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.81
- LogP: 4.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.98
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP1A1 expressed in HEK293 cells assessed as reduction in CYP1A1 mediated B[alpha]P-7,8- dihydrodiol induced-toxicity by measuring EC50 at 3 times of IC50 concentration by MTT assay (Rvb = 1.4 +/ 0.4 uM)
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Cytochrome P450 1A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2occc12
- Properties:
- ChEMBL ID: CHEMBL458131
- Preferred name: PONGAMOL
- Molecule type: Small molecule
- Molecular weight: 294.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 4.22
- Rotatable bonds: 4
- 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: median pChEMBL = 4.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 10200; units nM; pChEMBL 4.99

## Query Molecule B
- Canonical SMILES: COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
- Properties:
- ChEMBL ID: CHEMBL577397
- Preferred name: PONGAPIN
- Molecule type: Small molecule
- Molecular weight: 336.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.04
- LogP: 3.94
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
- Assay organism: Homo sapiens
- Target name: Pancreatic triacylglycerol lipase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC=O
- Properties:
- ChEMBL ID: CHEMBL4161505
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 4.89
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14480; units nM; pChEMBL 4.84

## Query Molecule B
- Canonical SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(Cl)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4160519
- Molecule type: Small molecule
- Molecular weight: 524.11
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 6.73
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human A431 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL135561
- Molecule type: Small molecule
- Molecular weight: 447.63
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 93.45
- LogP: 3.05
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 96337.44; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL96926
- Preferred name: THAPSIGARGIN
- Molecule type: Small molecule
- Molecular weight: 650.76
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 171.96
- LogP: 3.93
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNF-alpha induced NFkappaB activation in HEK293T cells transfected with kappaB-luciferase/pTK-renilla reporters pretreated for 6 hrs followed by stimulation of TNFalpha and measured after 2 hrs by Dual Luciferase Reporter Assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Nuclear factor NF-kappa-B complex
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CC[C@H]2[C@H](C(=O)c3c(O)c([C@@]4(O)CC[C@@H](O)[C@H]5O[C@H]54)cn(O)c3=O)[C@H](C)C=C[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL4751237
- Molecule type: Unknown
- Molecular weight: 445.51
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 132.52
- LogP: 1.96
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3600; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL64925
- Preferred name: MG-132
- Molecule type: Protein
- Molecular weight: 475.63
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 3.59
- Rotatable bonds: 14
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human H460 cells
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(O)c1/C=C/C(C)C)C(=O)c1c(O)cc(C)cc1C2C1c2cc(C)cc(O)c2C(=O)c2c1cc(OC)c(/C=C/C(C)C)c2O
- Properties:
- ChEMBL ID: CHEMBL504645
- Preferred name: BIVISMIAQUINONE
- Molecule type: Small molecule
- Molecular weight: 674.79
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.52
- LogP: 8.53
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.15

## 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: COc1cc2c(c(O)c1/C=C/C(C)C)C(=O)c1c(O)cc(C)cc1C2=O
- Properties:
- ChEMBL ID: CHEMBL455104
- Preferred name: VISMIAQUINONE
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 3.86
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Pseudomonas aeruginosa DSM50071 assessed as inhibition of microbial growth up to 67 ug/ml incubated for 24 to 48 hrs by serial dilution assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]1(C)c1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL3581624
- Molecule type: Small molecule
- Molecular weight: 232.32
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 3.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.84

## 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(O)(COC(=O)c1ccc([C@@]2(C)C[C@H](O)CC2(C)C)cc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3581623
- Molecule type: Small molecule
- Molecular weight: 350.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 104.06
- LogP: 2.12
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780S cells after 48 to 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780S
- Target name: A2780S
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(COc2cccc(/C=N/NC(=O)c3cc4c(cn3)[nH]c3ccccc34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4174038
- Molecule type: Small molecule
- Molecular weight: 445.48
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.16
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3023.37; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL159
- Preferred name: VINBLASTINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 810.99
- Heavy atoms: 59
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 154.1
- LogP: 3.99
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against subcutaneous administered Metrazol induced seizures (scMET) after 0.5 hr at 30 mg/kg; Active
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1CCC(Cc2ccc(Br)cc2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL426031
- Molecule type: Small molecule
- Molecular weight: 282.14
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 2.04
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.84

## 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: CN1C(=O)CCC(Cc2ccc(I)cc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL173872
- Molecule type: Small molecule
- Molecular weight: 343.16
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 37.38
- LogP: 2.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human U-87 MG cells assessed as cell growth inhibition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1c(NC(=O)CC#N)sc(C(=O)Nc2ccccc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5218457
- Molecular weight: 433.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108.29
- LogP: 4.7
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: N#Cc1c(N)sc(C(=O)Nc2ccc(Cl)cc2)c1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5219304
- Molecular weight: 353.83
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.91
- LogP: 4.77
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
- Assay organism: Homo sapiens
- Target name: M-phase inducer phosphatase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O
- Properties:
- ChEMBL ID: CHEMBL4066424
- Molecule type: Small molecule
- Molecular weight: 347.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 67.59
- LogP: 3.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O
- Properties:
- ChEMBL ID: CHEMBL4066643
- Molecule type: Small molecule
- Molecular weight: 306.27
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.58
- LogP: 2.89
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to 8-Amino-octanoyl-D-Ala-D-Ala peptide by surface plasmon resonance
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL262777
- Preferred name: VANCOMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1449.27
- Heavy atoms: 101
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 0.11
- Rotatable bonds: 13
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3390; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: CCCCCC/C=C/c1cc2ccc1Oc1cc3cc(c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@H](O)[C@H](C)O1)Oc1ccc(cc1Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]3C(=O)N[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c3cc(O)cc(O)c3-c3cc1ccc3O)[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL1077177
- Molecule type: Small molecule
- Molecular weight: 1525.03
- Heavy atoms: 108
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 25
- TPSA: 530.49
- LogP: 2.44
- Rotatable bonds: 19
- Ring count: 12
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse BaF3 cells harboring del18/T790M/C797S triple mutant assessed as cell growth inhibition incubated for 72 hrs by cell titre glo luminescence assay
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: BaF3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCN(C)C1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
- Properties:
- ChEMBL ID: CHEMBL5178971
- Molecular weight: 714.65
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 104.32
- LogP: 5.67
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCO4)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
- Properties:
- ChEMBL ID: CHEMBL5203220
- Molecular weight: 700.62
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 11
- TPSA: 104.32
- LogP: 5.49
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Nicotinic Acetylcholine at 10 µM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_258590)
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4537788
- Preferred name: BAY-784
- Molecule type: Unknown
- Molecular weight: 672.12
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 113.51
- LogP: 5.26
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.36

## 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; relation =; value -15; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c(N2CCCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4643852
- Preferred name: BAY-6672
- Molecule type: Unknown
- Molecular weight: 544.88
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.53
- LogP: 5.94
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0