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-Linked Immunosorbent AssayâELISA: Plates were coated with 1 Î¼g/mL of human PD-L1 (obtained from R&D) in PBS overnight at 4Â° C. The wells were then blocked with PBS containing 2% BSA in PBS (W/V) with 0.05% TWEEN-20 for 1 hour at 37Â° C. The plates were washed 3 times with PBS/0.05% TWEEN-20 and the samples were diluted to 1:5 in dilution medium in the ELISA plates. Human PD-1 and biotin 0.3 Î¼g/mL (ACRO Biosystems) were added and incubated for 1 hour at 37Â° C. then washed 3 times with PBS/0.05% TWEEN-20. A second block was added with PBS containing 2% BSA in PBS (W/V)/0.05% TWEEN-20 for 10 min at 37Â° C. and was washed 3 times with PBS/0.05% TWEEN-20. Streptavidin-HRP was added for 1 hour at 37Â° C. then washed 3 times with PBS/0.05% TWEEN-20. TMB substrate was added and reacted for 20 min at 37Â° C. A stop solution (2 N aqueous H2SO4) was added. The absorbance was read at 450 nm using a micro-plate spectrophotometer.
- Assay organism: Homo sapiens
- Target name: Programmed cell death 1 ligand 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@@H](CC(=O)O)C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL5842931
- Molecular weight: 616.05
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 141.77
- LogP: 6.08
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52; comment 898413

## Query Molecule B
- Canonical SMILES: N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN[C@H](C(=O)O)c2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL6040320
- Molecular weight: 634.11
- Heavy atoms: 46
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.47
- LogP: 7.97
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat L6 cells after 72 hrs by SRB assay
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1C(Nc2ccccc2C(F)(F)F)=C(Nc2ccccc2C(F)(F)F)C(=O)c2c1cccc2[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2335791
- Molecule type: Small molecule
- Molecular weight: 521.37
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.34
- LogP: 6.45
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 88000; units nM; pChEMBL 4.06

## Query Molecule B
- Canonical SMILES: O=C1C(Cl)=C(Nc2ccccc2C(F)(F)F)C(=O)c2c1cccc2[N+](=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL2335792
- Molecule type: Small molecule
- Molecular weight: 396.71
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 89.31
- LogP: 4.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped HIV1 subtype A2/D QG393.6M.ENV.B8
- Assay organism: Human immunodeficiency virus 1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cc1nc([C@H](CN)NC(=O)c2ccc(-c3ccc(Cl)c(F)c3)[nH]2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL3964137
- Molecule type: Small molecule
- Molecular weight: 408.89
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: Cc1nc([C@H](CN)NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL3963351
- Molecule type: Small molecule
- Molecular weight: 390.9
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Antiviral effect
- Label type: binary
- Binary semantics: toxic
- Assay description: Antiviral activity was evaluated in vitro against human poliovirus as antiviral affect in agar-diffusion plaque-inhibition test (- => inhibition, diameter < = 5 mm)
- Assay organism: Homo sapiens
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccccc1)Nc1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL9451
- Molecule type: Small molecule
- Molecular weight: 228.25
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 61.36
- LogP: 3.04
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.69

## 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 Antiviral effect; comment Not toxic

## Query Molecule B
- Canonical SMILES: Oc1ccccc1/N=C(/S)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL414158
- Molecule type: Small molecule
- Molecular weight: 244.32
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 44.62
- LogP: 3.42
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at PAR2 in human HT-29 cells assessed as inhibition of 2f-LIGRLO-NH2-stimulated intracellular calcium release preincubated for 30 mins followed by 2f-LIGRLO-NH2 stimulation measured for 60 sec by Fluo-3 AM dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: Proteinase-activated receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL2431716
- Molecule type: Small molecule
- Molecular weight: 522.69
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.54
- LogP: 4.68
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16
- type IC50; relation =; value 794.33; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCCC[C@H]1C(=O)NC(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3914547
- Molecule type: Small molecule
- Molecular weight: 545.73
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 133.64
- LogP: 3.57
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AAK1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: AP2-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL516312
- Molecule type: Small molecule
- Molecular weight: 339.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 94.46
- LogP: 3.75
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 57.81; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4439128
- Molecule type: Unknown
- Molecular weight: 355.4
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.03
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.56

## 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: Cytotoxicity against human SK-MEL cells after 48 hrs by neutral red dye based assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MEL
- Target name: SK-MEL
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1NC(=O)C(C)(CC(=O)O)NC(CN)OC(CCS)NC(=O)c2ccccc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL4217613
- Molecule type: Small molecule
- Molecular weight: 467.55
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 171.88
- LogP: -0.36
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/whooper swan/Mongolia/1/2009(H5N1)) neuraminidase by Michaelis-Menten equation analysis
- Assay organism: Influenza A virus (A/whooper swan/Mongolia/1/2009(H5N1))
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
- Properties:
- ChEMBL ID: CHEMBL1229
- Preferred name: OSELTAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 90.65
- LogP: 1.29
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 9.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Calf ALR2 in presence of NADPH by UV spectrophotometric analysis
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCNCn1nc(-c2cc3ccccc3oc2=O)oc1=S
- Properties:
- ChEMBL ID: CHEMBL4126501
- Molecule type: Small molecule
- Molecular weight: 331.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.2
- LogP: 3.33
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 310; units nM; pChEMBL 6.51

## Query Molecule B
- Canonical SMILES: Nc1cc(Cl)ccc1/C(=N/Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4469118
- Molecule type: Unknown
- Molecular weight: 472.96
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 93.51
- LogP: 6.02
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Zika virus infected in African green monkey Vero cells assessed as reduction in viral replication by measuring viral titre after 72 hrs by plaque reduction assay
- Assay organism: Zika virus
- Assay cell type: Vero
- Target name: Zika virus
- Target type: ORGANISM
- Target organism: Zika virus

## Reference Molecule A
- Canonical SMILES: CC(C)=C1[C@H]2CC[C@@]3(C)O[C@@H]3CC/C(C)=C/C[C@]2(C)C[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL4863069
- Molecule type: Unknown
- Molecular weight: 304.47
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 32.76
- LogP: 4.78
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.52

## 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 EC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3C(=C(C)C)C(=O)C[C@@]3(C)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1094087
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 4.44
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Kalirin
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL595
- Preferred name: PIOGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 356.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.29
- LogP: 3.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.83

## 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: CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
- Properties:
- ChEMBL ID: CHEMBL121
- Preferred name: ROSIGLITAZONE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.53
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HBV infected in HepDE19 cells assessed as inhibition of HBV DNA
- Assay organism: Hepatitis B virus
- Assay cell type: HepDE19
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: Cn1c(Cl)c2c(c1C(=O)Nc1ccc(F)c(Cl)c1)CC[C@@H]2NC(=O)OCc1nc[nH]n1
- Properties:
- ChEMBL ID: CHEMBL5172032
- Molecular weight: 467.29
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.93
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## 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 EC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cn1cc(COC(=O)N[C@H]2CCc3c2cn(C)c3C(=O)Nc2ccc(F)c(Cl)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL5198272
- Molecular weight: 446.87
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 103.07
- LogP: 3.11
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate
- Target name: Tissue-type plasminogen activator
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1ncc(Cl)cc1/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL55653
- Molecule type: Small molecule
- Molecular weight: 272.74
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 74.79
- LogP: 3.21
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 53800; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/c2cc(Cl)cnc2N=C(N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL54894
- Molecule type: Small molecule
- Molecular weight: 302.77
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 86.52
- LogP: 2.82
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested in mouse catalepsy study (po); active at 10 mg/kg
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(N2CCN(Cc3ccccn3)CC2)nc2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL361680
- Molecule type: Small molecule
- Molecular weight: 377.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 114.5
- LogP: 1.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.56

## 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: Nc1nc(N2CCN(Cc3cnc4ccccc4c3)CC2)nc2nc(-c3ccco3)nn12
- Properties:
- ChEMBL ID: CHEMBL361275
- Molecule type: Small molecule
- Molecular weight: 427.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 114.5
- LogP: 2.23
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.c1cnc2nc3ccc4ccc(C5=NCCN5)cc4n3c2c1
- Properties:
- ChEMBL ID: CHEMBL1806792
- Molecule type: Small molecule
- Molecular weight: 323.79
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 54.58
- LogP: 2.81
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 640; units nM; pChEMBL 6.19

## Query Molecule B
- Canonical SMILES: c1ccc2c(c1)ccc1nc3ncccc3n12
- Properties:
- ChEMBL ID: CHEMBL1806779
- Preferred name: 7,8,11b-triazabenzo[c]fluorene
- Molecule type: Small molecule
- Molecular weight: 219.25
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.19
- LogP: 3.04
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 4.11