jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: HSC-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccccc2)CCC/C1=C\c1ccc(OC(=O)c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4068653
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.26
- LogP: 5.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## 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: CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)CCCc1cn(-c2ccc(-c3cn(CCCCCCCC(=O)NO)nn3)cc2)nn1)C(=O)NCC(=O)NCC(N)=O
- Properties:
- ChEMBL ID: CHEMBL573900
- Molecule type: Small molecule
- Molecular weight: 1546.89
- Heavy atoms: 110
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 23
- TPSA: 619.1
- LogP: -2.93
- Rotatable bonds: 57
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Saccharomyces cerevisiae ATCC 9080 at 1 mg/ml after 48 hrs by disk diffusion assay
- Assay organism: Saccharomyces cerevisiae
- Target name: Saccharomyces cerevisiae
- Target type: ORGANISM
- Target organism: Saccharomyces cerevisiae

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCc1c(C)c(O)cc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1081011
- Preferred name: LIPOCARBAZOLE A4
- Molecule type: Small molecule
- Molecular weight: 421.67
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 9.36
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.24

## 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: CCCCCCCC/C=C\CCCCCCCc1c(C)c(O)cc2c1[nH]c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL1080115
- Preferred name: LIPOCARBAZOLE A3
- Molecule type: Small molecule
- Molecular weight: 433.68
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 36.02
- LogP: 9.53
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: GPCRScan assay: inhibition of M1
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
- Properties:
- ChEMBL ID: CHEMBL3480577
- Preferred name: UCSF924
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.38
- LogP: 3.81
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4050.5; units nM; pChEMBL 5.39
- type Ki; relation =; value 3981.07; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4576555
- Preferred name: T3-CLK-N
- Molecule type: Unknown
- Molecular weight: 593.82
- Heavy atoms: 44
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.95
- LogP: 6.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal GST-tagged HER2 wild type (679 to 1255 residues) expressed in baculovirus infected Sf9 insect cells using AQT0794 measured up to 240 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL4558324
- Preferred name: LAZERTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 554.66
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 109.67
- LogP: 4.1
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 437; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
- Properties:
- ChEMBL ID: CHEMBL4098072
- Molecule type: Small molecule
- Molecular weight: 475.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.93
- LogP: 5.88
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of Sporosarcina pasteurii CCM 2056 urease assessed as reduction in ammonia production by measuring recovery of enzyme activity at 10 times IC50 preincubated for 60 mins followed by 100-fold dilution in to PBS containing urea as substrate by Berthelot colorimetric assay relative to control
- Assay organism: Sporosarcina pasteurii
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)/C=C/c1ccc(C)cc1
- Properties:
- ChEMBL ID: CHEMBL4065028
- Molecule type: Small molecule
- Molecular weight: 190.24
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## 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: CCOC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL318196
- Preferred name: ETHYL CINNAMATE
- Molecule type: Small molecule
- Molecular weight: 176.22
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 2.26
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]flumazenil from CBR in human cortical membrane
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL407
- Preferred name: FLUMAZENIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.29
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 64.43
- LogP: 1.77
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.1; units nM; pChEMBL 8.68

## Query Molecule B
- Canonical SMILES: CCOC(=O)c1ncn2c1CN=C(c1ccc([N+](=O)[O-])cc1)c1cc(F)ccc1-2
- Properties:
- ChEMBL ID: CHEMBL512265
- Molecule type: Small molecule
- Molecular weight: 394.36
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 99.62
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of I-BET762 from BRD4 (1 to 477) BD2 (unknown origin) harboring BD1 Y97A mutant after 30 mins by TR-FRET analysis
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3585452
- Molecule type: Small molecule
- Molecular weight: 349.44
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.7
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15848.93; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: COc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL3585455
- Molecule type: Small molecule
- Molecular weight: 365.44
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 91.93
- LogP: 2.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DHODH incubated for 30 mins
- Assay organism: Homo sapiens
- Target name: Dihydroorotate dehydrogenase (quinone), mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(-c2cccc(C(F)(F)F)c2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5169436
- Molecular weight: 422.38
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 82.35
- LogP: 5.59
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.2; units nM; pChEMBL 7.99

## Query Molecule B
- Canonical SMILES: C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)c2ccc(F)cc2)cc1F
- Properties:
- ChEMBL ID: CHEMBL5424393
- Molecular weight: 454.35
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 99.42
- LogP: 4.82
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against african green monkey Vero cells up to 200 uM after 3 days by MTS assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: BP(=O)(O)CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]
- Properties:
- ChEMBL ID: CHEMBL2448442
- Molecule type: Small molecule
- Molecular weight: 341.07
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 150.15
- LogP: 0.02
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.25

## 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: BP(=O)(O)CC[C@@H]1C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
- Properties:
- ChEMBL ID: CHEMBL2448443
- Molecule type: Small molecule
- Molecular weight: 298.04
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.39
- LogP: -0.49
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H2122 cells harboring KRAS G12C mutant assessed as reduction in cell viability measured after 72 hrs by CellTiter-Glo luciferase-based ATP detection assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H2122
- Target name: NCI-H2122
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
- Properties:
- ChEMBL ID: CHEMBL4298138
- Preferred name: REPOTRECTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 355.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.55
- LogP: 2.55
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1936; units nM; pChEMBL 5.71

## Query Molecule B
- Canonical SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
- Properties:
- ChEMBL ID: CHEMBL4535757
- Preferred name: SOTORASIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.61
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 104.45
- LogP: 4.48
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at glucocorticoid receptor (unknown origin) expressed in human HCT116 cells co-expressing GRE at 20 to 40 uM after 24 hrs by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## 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: COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2cc(Br)c(O)c(OC)c2)cc(Br)c1O
- Properties:
- ChEMBL ID: CHEMBL2323726
- Molecule type: Small molecule
- Molecular weight: 526.18
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 5.38
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to amyloid beta plaques in white matter of alzheimer's disease patient brain by DANIR 3b staining based autoradiographic analysis
- Assay organism: Homo sapiens
- Assay tissue: White matter
- Target name: Amyloid-beta precursor protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(OCc2ccc(OCC[18F])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3759398
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(COc2ccc(OCC[18F])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3758381
- Molecule type: Small molecule
- Molecular weight: 288.35
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 3.68
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse B16-F10 cells assessed as reduction in cell viability measured after 48 hrs by CCK8 assay
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CC[C@H](C(=O)O)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4757507
- Molecule type: Unknown
- Molecular weight: 533.62
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 86.69
- LogP: 5.38
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(C=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4759576
- Molecule type: Unknown
- Molecular weight: 434.49
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 5.28
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human 6His-tagged PAD3 expressed in Escherichia coli BL21-DE3 pLysS assessed as reduction in residual activity preincubated for 15 mins followed by addition of N-benzoylated arginine ethyl ester hydrochloride measured after 15 mins by colder assay
- Assay organism: Homo sapiens
- Target name: Protein-arginine deiminase type-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(CCl)NC/C=C/C(=O)NCc1cccc(-c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL4473416
- Molecule type: Unknown
- Molecular weight: 341.84
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 64.98
- LogP: 3.33
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5600; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: N=C(CCl)NCCCc1ncc(-c2cccc(-c3ccccc3)c2)[nH]1
- Properties:
- ChEMBL ID: CHEMBL4468883
- Molecule type: Unknown
- Molecular weight: 352.87
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 64.56
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory activity against Human trypsin
- Target name: Serine protease 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(CC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1ccccc1)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL75017
- Molecule type: Small molecule
- Molecular weight: 669.85
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 206.15
- LogP: 1.33
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2500; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: CCCCCNC(=O)C(=O)[C@H](CC1CCCCC1)NC(=O)CN(C)C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL305646
- Molecule type: Small molecule
- Molecular weight: 649.86
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 206.15
- LogP: 1.32
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.79