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: Antinociceptive activity in C57BL/6 mouse at 3 to 10 mg/kg, ip after 20 mins post treatment by warm water tail-flick assay
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL4467516
- Molecule type: Unknown
- Molecular weight: 396.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 58.93
- LogP: 5.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.35

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

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

## Query Molecule B
- Canonical SMILES: O=[N+]([O-])CC(c1ncccc1F)c1c(-c2ccccc2)[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL4549068
- Molecule type: Unknown
- Molecular weight: 361.38
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 71.82
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating G protein assessed as inositol phosphate production by scintillation proximity assay
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL493370
- Molecule type: Small molecule
- Molecular weight: 491.18
- Heavy atoms: 30
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 269.9
- LogP: -1.56
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](/C=C/P(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL523850
- Molecule type: Small molecule
- Molecular weight: 480.15
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 255.14
- LogP: -1.92
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human KB cells assessed as reduction in cell viability measured after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)CCC)[C@H](OC(=O)/C=C/c3ccc(OC(C)=O)c(OC)c3)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
- Properties:
- ChEMBL ID: CHEMBL4851659
- Molecule type: Unknown
- Molecular weight: 722.83
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 171.96
- LogP: 4.83
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8540; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](OC(=O)/C=C/c4ccccc4)[C@]4(OC(=O)/C=C/c5ccccc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
- Properties:
- ChEMBL ID: CHEMBL4863571
- Molecule type: Unknown
- Molecular weight: 624.73
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 4.46
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Tested for growth hormone secretagogue activity in A93 cell line using a calcium flux assay at 10 uM (Relative to compound T1); NA means not active
- Assay organism: Homo sapiens
- Assay cell type: A93
- Target name: Growth hormone secretagogue receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCCC1)C(c1ccc(F)cc1)N(CCCN1CCOCC1)C(=O)c1ccc(CN2CCOCC2)o1
- Properties:
- ChEMBL ID: CHEMBL186651
- Molecule type: Small molecule
- Molecular weight: 570.71
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 87.49
- LogP: 3.61
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCN(CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)C(C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL362873
- Molecule type: Small molecule
- Molecular weight: 565.8
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.27
- LogP: 5.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HePTP
- Target name: Tyrosine-protein phosphatase non-receptor type 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL1650892
- Molecule type: Small molecule
- Molecular weight: 546.58
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.48
- LogP: 6.64
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.19

## 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 IC50; relation =; value 4070; units nM; pChEMBL 5.39

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccc(Cl)c4ccccc34)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL1650891
- Molecule type: Small molecule
- Molecular weight: 581.03
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 130.48
- LogP: 7.3
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]enadoline from human KOP receptor expressed in HEK-293 cells after 45 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
- Properties:
- ChEMBL ID: CHEMBL1650848
- Molecule type: Small molecule
- Molecular weight: 439.65
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 56.56
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 275; units nM; pChEMBL 6.56

## Query Molecule B
- Canonical SMILES: OCC1(N2CCC(n3c(N4CC5CN(Cc6ccccc6)CC5C4)nc4ccccc43)CC2)CCCCCCC1
- Properties:
- ChEMBL ID: CHEMBL1650845
- Molecule type: Small molecule
- Molecular weight: 541.78
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 47.77
- LogP: 5.72
- Rotatable bonds: 6
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in ICR mouse xenografted with mouse H22 cells assessed as effect on heart damage or inflammation at 30 mg/kg, iv administered once daily for 21 consecutive days measured after 21 days by hematoxylin-eosin staining based fluorescence microscopy
- Assay organism: Mus musculus
- Assay tissue: Heart
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)c1cccc(Cn2cc(CCOC(=O)c3cccc(Cn4nnc5c4C(=O)c4ccccc4C5=O)c3)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4646521
- Molecule type: Unknown
- Molecular weight: 860.88
- Heavy atoms: 64
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 14
- TPSA: 185.08
- LogP: 6.57
- Rotatable bonds: 16
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.06

## 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: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Vasorelaxant potency in isolated potassium (K(+)-depolarized rabbit thoracic aorta.
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Thoracic aorta
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN(C)Cc2ccccc2)=C(C)N1
- Properties:
- ChEMBL ID: CHEMBL3392284
- Molecule type: Small molecule
- Molecular weight: 454.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 97.07
- LogP: 3.91
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C(C)NC(SCC)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3392282
- Molecule type: Small molecule
- Molecular weight: 420.49
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 107.77
- LogP: 3.65
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of FTO (unknown origin) assessed as reduction in demethylation using 39nt-m6 A-ssDNA and 2OG incubated for 2 hrs by non-denaturing polyacrylamide electrophoresis method
- Assay organism: Homo sapiens
- Target name: Alpha-ketoglutarate-dependent dioxygenase FTO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1Nc1c(Cl)cc(-c2ccc(Cl)cc2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4446803
- Molecule type: Unknown
- Molecular weight: 392.67
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 6.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccccc1Nc1c(Cl)cc(-c2cc(O)cc(O)c2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4563024
- Molecule type: Unknown
- Molecular weight: 390.22
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 89.79
- LogP: 5.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human RT112 cells assessed as cell viability by MTT assay in absence of dCK substrate deoxycytidine
- Assay organism: Homo sapiens
- Assay cell type: RT-112
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1.4; units nM; pChEMBL 8.85

## Query Molecule B
- Canonical SMILES: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3126004
- Preferred name: FOSGEMCITABINE PALABENAMIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 580.48
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 164.23
- LogP: 2.64
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Enzyme Assay: To 2.5 μl of supernatant (in 96-well plates) was added 17.5 μl reaction buffer (citrate phosphate buffer, pH 4.5, no Triton X-100), and 50 μl of 4-methyl umbelliferone (4-MU)-labeled substrate, β-glucopyranoside, or a labeled negative controls α-glucopyranoside or α-galacatopyranoside). Plates were incubated at 370 for 1 hour, followed by the addition of 70 μl stop buffer (0.4 M glycine-NaOH, pH 10.6). Activity of GCase was determined by measuring the emission at 460 nm by exciting at 355 nm using a 1 second read time per well (Victor2 multilabel counter-Wallac).
- Assay organism: Homo sapiens
- Target name: Lysosomal acid glucosylceramidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1CN(Cc2ccccc2)C[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3906523
- Molecule type: Small molecule
- Molecular weight: 237.3
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 63.93
- LogP: -0.17
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 82990; units nM; pChEMBL 4.08; comment 415414

## Query Molecule B
- Canonical SMILES: CCCN1C[C@H](CO)[C@@H](O)[C@H](O)C1
- Properties:
- ChEMBL ID: CHEMBL3958888
- Molecule type: Small molecule
- Molecular weight: 189.25
- Heavy atoms: 13
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 63.93
- LogP: -0.96
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MARTX toxin cysteine protease domain autoprocessing at Leu3441 residue in wild type Vibrio cholerae at 100 uM by Western blot
- Assay organism: Vibrio cholerae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1213572
- Molecule type: Small molecule
- Molecular weight: 606.67
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 192.97
- LogP: 1.52
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.12

## 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: Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1213574
- Molecule type: Protein
- Molecular weight: 611.69
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 177.2
- LogP: 3.22
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.21

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Francisella tularensis GyrB assessed as release of inorganic phosphate from ATP hydrolysis after 30 mins by coupled spectrophotometric assay
- Assay organism: Francisella tularensis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCc1[nH]c2nc(Sc3cccnc3)nc(Cl)c2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2331851
- Molecule type: Small molecule
- Molecular weight: 325.22
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.46
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 488; units nM; pChEMBL 6.31

## Query Molecule B
- Canonical SMILES: CCc1[nH]c2nc(Sc3cccnc3)nc(NC[C@H](C)O)c2c1Cl
- Properties:
- ChEMBL ID: CHEMBL2338022
- Molecule type: Small molecule
- Molecular weight: 363.87
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 86.72
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PRMT1 by fluorescence-based SAHH-coupled assay
- Assay organism: Homo sapiens
- Target name: Protein arginine N-methyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1[C@H](O)[C@@H](CSCCCNC(=N)NCCCC[C@@H](N)C(N)=O)O[C@H]1n1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5266117
- Molecular weight: 508.65
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 10
- TPSA: 216.1
- LogP: -0.48
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.1

## 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 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@H](CCNC(=N)NCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL5278223
- Molecular weight: 667.76
- Heavy atoms: 46
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 14
- TPSA: 356.43
- LogP: -5.1
- Rotatable bonds: 17
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human 5-HT1A receptor expressed in CHO-K1 cells assessed as seretonin-induced cAMP level by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: 5-hydroxytryptamine receptor 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)COc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL27
- Preferred name: PROPRANOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3981.07; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1
- Properties:
- ChEMBL ID: CHEMBL3736156
- Molecule type: Small molecule
- Molecular weight: 260.15
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 44.73
- LogP: 1.59
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.7