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: Antiproliferative activity against human A2780 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1c2nccnc2C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5632589
- Molecular weight: 460.71
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 42.85
- LogP: 7.17
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.41

## 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 15700; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6nccnc6[C@](C)(C(=O)OCc6ccccc6)[C@@H]5CC[C@]43C)[C@H]12
- Properties:
- ChEMBL ID: CHEMBL5632443
- Molecular weight: 594.84
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.15
- LogP: 8.07
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PANC1 cells assessed as reduction in cell viability after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(O)c(-c2ccc(OC)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL89700
- Preferred name: METHYLHONOKIOL
- Molecule type: Small molecule
- Molecular weight: 280.37
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 4.52
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16730; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O)c(-c2ccc(OCCCc3c4[n+](cc5c(OC)c(OC)ccc35)CCc3cc5c(cc3-4)OCO5)c(CC=C)c2)c1.[I-]
- Properties:
- ChEMBL ID: CHEMBL4741674
- Molecule type: Unknown
- Molecular weight: 769.68
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 70.26
- LogP: 4.94
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 5.22
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Bromodomain-containing protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1[nH]c(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
- Properties:
- ChEMBL ID: CHEMBL3786012
- Molecule type: Small molecule
- Molecular weight: 432.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.26
- LogP: 3.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 27; units nM; pChEMBL 7.57

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
- Properties:
- ChEMBL ID: CHEMBL4088466
- Molecule type: Small molecule
- Molecular weight: 430.43
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: K obs / 1
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibitory activity against human Leukocyte elastase; inactive (at 243-fold excess of inhibitor over enzyme)
- Target name: Neutrophil elastase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc(F)c1)S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL3350777
- Molecule type: Small molecule
- Molecular weight: 219.19
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 1.25
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## 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 K obs / 1; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)S(=O)(=O)O
- Properties:
- ChEMBL ID: CHEMBL1159873
- Molecule type: Small molecule
- Molecular weight: 269.2
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 83.47
- LogP: 2.13
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial Metallo-beta-lactamase VIM-1 (unknown origin) assessed as substrate hydrolysis using meropenem as substrate by UV-visible spectrometry analysis
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(O)c(-c2n[nH]c(=S)n2CCSCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL5072367
- Molecule type: Unknown
- Molecular weight: 373.5
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 63.07
- LogP: 4.26
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: O=C(O)C(CSCCn1c(-c2ccccc2)n[nH]c1=S)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5087541
- Molecule type: Unknown
- Molecular weight: 385.51
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.91
- LogP: 4.21
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Phototoxicity against Candida utilis
- Assay organism: Cyberlindnera jadinii
- Target name: Cyberlindnera jadinii
- Target type: ORGANISM
- Target organism: Cyberlindnera jadinii

## Reference Molecule A
- Canonical SMILES: CC#Cc1ccc(-c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL486188
- Molecule type: Small molecule
- Molecular weight: 198.29
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 0
- LogP: 3.79
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.61

## 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: C#Cc1ccc(-c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL443149
- Molecule type: Small molecule
- Molecular weight: 184.26
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 0
- LogP: 3.4
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Fe3+-mediated ROS generation in human SH-SY5Y cells expressing APPswe mutant at 1 uM after 72 hrs by DCF-DA dye-based fluorescence spectroscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C[C@H](CCC(=O)N/N=C/c1ccc(C(C)(C)C)cc1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4208602
- Molecule type: Small molecule
- Molecular weight: 582.83
- Heavy atoms: 42
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 122.38
- LogP: 5.52
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.22

## 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(Nc2c(NN=C(c3ccccn3)c3ccccn3)c(=O)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4203946
- Molecule type: Small molecule
- Molecular weight: 399.41
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.57
- LogP: 2.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cellular Uptake Assay : URAT1 (SLC22A12) activity was evaluated in a cellular uptake assay using a 96-well plate with stably transfected URAT-1/CHO cells. 3H-orotate was used as the test transport agent, which was measured in a liquid scintillation counter, using benzbromarone as a positive control, and DMSO and non-transfected CHO cells as negative controls (Solvo Biotechnology, Boston, Mass.). Over 7 concentrations (range, 0.01 to 150 μM), a semi-log plot (percent relative transport of oratate vs. time) was generated to determine the concentration at which 50% inhibition was observed (i.e., the IC50).
- Assay cell type: CHO
- Target name: Solute carrier family 22 member 12
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(O)cc1)c1c(O)[nH]c(=S)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3971355
- Molecule type: Small molecule
- Molecular weight: 279.28
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 118.21
- LogP: 1.1
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9400; units nM; pChEMBL 5.03; comment 422021

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(O)cc1)c1c(O)[nH]c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3902528
- Molecule type: Small molecule
- Molecular weight: 263.21
- Heavy atoms: 19
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 135.28
- LogP: -0.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells at 10 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](OC(=O)CCCCCCC)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC(C)=O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL3342767
- Molecule type: Small molecule
- Molecular weight: 1133.42
- Heavy atoms: 79
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 21
- TPSA: 280.19
- LogP: 6.8
- Rotatable bonds: 23
- Ring count: 5
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.04

## 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(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)CCCCCCC)[C@H](O[C@@H]3[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@H](O[C@H]3C)[C@@H]4O)O[C@H]2C)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3342765
- Molecule type: Small molecule
- Molecular weight: 1253.52
- Heavy atoms: 87
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 25
- TPSA: 353.27
- LogP: 4.06
- Rotatable bonds: 25
- Ring count: 6
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.04

## 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 TAMRA-labeled dexamethasone from full-length human mineralocorticoid receptor expressed in baculovirus infected insect cells after 60 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1C(C)Cc1ccnc(NC(N)=O)c1
- Properties:
- ChEMBL ID: CHEMBL3643674
- Molecule type: Small molecule
- Molecular weight: 269.35
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.01
- LogP: 3.23
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1ccc(CCc2ccnc(NC(N)=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3643670
- Molecule type: Small molecule
- Molecular weight: 255.32
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 68.01
- LogP: 2.67
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of 3[H]PDBu from Protein kinase C gamma C1b domain
- Target name: Protein kinase C gamma type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL265998
- Molecule type: Small molecule
- Molecular weight: 488.62
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.13
- LogP: 3.52
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.84; units nM; pChEMBL 8.73

## Query Molecule B
- Canonical SMILES: CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL27768
- Molecule type: Small molecule
- Molecular weight: 504.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Poly(A)-specific ribonuclease PARN
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c2ncn(Cc3ccccc3)c2c(=O)n1O
- Properties:
- ChEMBL ID: CHEMBL3616505
- Molecule type: Small molecule
- Molecular weight: 258.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.91
- LogP: 0.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.64

## 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 IC50; relation =; value 84100; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CN(C)CCCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3616525
- Molecule type: Small molecule
- Molecular weight: 357.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.29
- LogP: 0.79
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Parainfluenza 3 virus assessed as inhibition of viral replication
- Assay organism: Human respirovirus 3
- Target name: Human respirovirus 3
- Target type: ORGANISM
- Target organism: Human respirovirus 3

## Reference Molecule A
- Canonical SMILES: Cc1ccc(OCCn2ccc(=O)[nH]c2=O)c(C(=O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL1835501
- Molecule type: Small molecule
- Molecular weight: 350.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 2.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.69

## 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: O=C(c1ccccc1)c1cc(Cl)ccc1OCCn1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1835503
- Molecule type: Small molecule
- Molecular weight: 370.79
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.16
- LogP: 2.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length N-terminal His-tagged PI3Kgamma expressed in Sf9 insect cells using diC8PIP2 as substrate incubated for 15 mins followed by substrate addition measured after 2 hr by ADP-Glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3ccccc3)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3966879
- Molecule type: Small molecule
- Molecular weight: 524.58
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.31
- LogP: 4.51
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 280; units nM; pChEMBL 6.55

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3963736
- Molecule type: Small molecule
- Molecular weight: 458.91
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 107.31
- LogP: 3.76
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PIM1 by scintillation counting
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL572743
- Molecule type: Small molecule
- Molecular weight: 307.81
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.99
- LogP: 2.9
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: Cc1c(O)cccc1NCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL583690
- Molecule type: Small molecule
- Molecular weight: 371.85
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 78.01
- LogP: 4.42
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.42