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: Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cn(Cc2ccc(I)cc2)nn1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4756332
- Molecule type: Unknown
- Molecular weight: 616.28
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 88.4
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.45
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3550; units nM; pChEMBL 5.45

## Query Molecule B
- Canonical SMILES: O=C(c1cn(Cc2cccc(Oc3ccccc3)c2)nn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4780045
- Molecule type: Unknown
- Molecular weight: 538.03
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 97.63
- LogP: 3.92
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ALK degradation in human CHLA20 cells at 100 nM after 4 hrs in presence of ABCB1 inhibitor tariquidar by immunoblot method
- Assay organism: Homo sapiens
- Target name: ALK tyrosine kinase receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL4217930
- Molecule type: Small molecule
- Molecular weight: 947.52
- Heavy atoms: 66
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 225.76
- LogP: 4.07
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.06

## 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: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4213986
- Molecule type: Small molecule
- Molecular weight: 1002.59
- Heavy atoms: 70
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 239.59
- LogP: 5.74
- Rotatable bonds: 22
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.05

## 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: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc([S+](C)[O-])cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL397230
- Molecule type: Small molecule
- Molecular weight: 364.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.88
- LogP: 4.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL118
- Preferred name: CELECOXIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 381.38
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 77.98
- LogP: 3.51
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at 5-HT2A receptor in HEK293E cells assessed as elevation of intracellular calcium level measured for 90 secs by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293E
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Cl)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
- Properties:
- ChEMBL ID: CHEMBL2337496
- Molecule type: Small molecule
- Molecular weight: 273.16
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 1.87
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 605; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: CCc1cc(C)c2c(c1)[C@H]1CNC[C@@H]1NC2=O.Cl
- Properties:
- ChEMBL ID: CHEMBL2337504
- Molecule type: Small molecule
- Molecular weight: 266.77
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 1.78
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium falciparum PKG using FAM-labeled PKAtide or IP3R-derived peptide as a substrate preincubated for 15 mins followed by substrate addition and incubated for 60 mins by IMAP assay
- Assay organism: Plasmodium falciparum
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cccc(-c2nc(C)cn2-c2ccnc(N[C@@H]3CCN(C(=O)c4nccs4)C3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL4850782
- Molecule type: Unknown
- Molecular weight: 461.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 98.06
- LogP: 3.43
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 86; units nM; pChEMBL 7.07

## Query Molecule B
- Canonical SMILES: O=C(c1nccs1)N1CC[C@@H](Nc2nccc(-n3cc(C4CC4)nc3-c3cccc(Cl)c3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL4875016
- Molecule type: Unknown
- Molecular weight: 492.01
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 88.83
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate by HTRF assay
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(OC(F)(F)F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3339359
- Molecule type: Small molecule
- Molecular weight: 640.63
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 94.51
- LogP: 6.63
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.98; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: COc1cc2c(Oc3ccc(CC(=O)N/N=C/c4ccc(F)cc4)cc3F)ccnc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL3339356
- Molecule type: Small molecule
- Molecular weight: 574.63
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.28
- LogP: 5.87
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV genotype 4a1 NS5B RNA dependent RNA polymerase
- Assay organism: Hepatitis C virus
- Target name: RNA-directed RNA polymerase
- Target type: SINGLE PROTEIN
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COP(=O)(Nc1nc(-c2ccc(-c3cc4nccc(N)n4n3)cc2)sc1C(=O)O)c1ccc(C)cc1C
- Properties:
- ChEMBL ID: CHEMBL4593826
- Molecule type: Unknown
- Molecular weight: 534.54
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 144.73
- LogP: 4.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 51.7; units nM; pChEMBL 7.29

## Query Molecule B
- Canonical SMILES: COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
- Properties:
- ChEMBL ID: CHEMBL4471005
- Molecule type: Unknown
- Molecular weight: 516.5
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 123.64
- LogP: 4.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antibacterial activity against methicillin-susceptible Staphylococcus aureus ATCC 43300 assessed as growth inhibition after 10 hrs by spectrophotometry
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCc1ccsc1-c1ccc(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL448867
- Molecule type: Small molecule
- Molecular weight: 248.35
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 4.17
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8200; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: Oc1ccc(-c2sccc2Cl)cc1O
- Properties:
- ChEMBL ID: CHEMBL1806811
- Molecule type: Small molecule
- Molecular weight: 226.68
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 40.46
- LogP: 3.48
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human purified His-tagged DPP-8 assessed as cleavage of substrate using Gly-Pro-AMC chromogenic substrate after 60 mins by fluorescence spectrophotometry
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL142703
- Preferred name: VILDAGLIPTIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 303.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 76.36
- LogP: 1.17
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(Cc3ccc(F)c(F)c3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2418632
- Molecule type: Small molecule
- Molecular weight: 472.93
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 100.83
- LogP: 3.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Non-covalent inhibition of SARS-CoV-2 main protease incubated for 50 mins followed by substrate addition by FRET assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Replicase polyprotein 1ab
- Target type: SINGLE PROTEIN
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CN1C(=O)/C(=C2/C(=O)N(CCCN)c3ccc(Br)cc32)c2ccccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL5572124
- Molecular weight: 448.75
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.64
- LogP: 3.45
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.87
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1340; units nM; pChEMBL 5.87

## Query Molecule B
- Canonical SMILES: CN1C(=O)/C(=C2/C(=O)N(CCN)c3ccccc32)c2cc(Br)ccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL5568874
- Molecular weight: 434.72
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.64
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
- Properties:
- ChEMBL ID: CHEMBL3608805
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CCn1c2cc(OC)ccc2c2ccnc(C)c21
- Properties:
- ChEMBL ID: CHEMBL109269
- Molecule type: Small molecule
- Molecular weight: 240.31
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 27.05
- LogP: 3.53
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against promastigote form of Leishmania major assessed as inhibition of parasite growth by MTT colorimetric cell viability assay
- Assay organism: Leishmania major
- Target name: Leishmania major
- Target type: ORGANISM
- Target organism: Leishmania major

## Reference Molecule A
- Canonical SMILES: C=C1CC(CC(C)(O)C(O)COc2ccc3ccc(=O)oc3c2O)OC1=O
- Properties:
- ChEMBL ID: CHEMBL5286039
- Molecular weight: 376.36
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 126.43
- LogP: 1.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12100; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: C=C(C)C(CC/C(C)=C/COc1cc(O)cc2oc(=O)ccc12)OO
- Properties:
- ChEMBL ID: CHEMBL5268587
- Molecular weight: 346.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 4.04
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Transmembrane protease serine 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)N1CCc2cc(NC(=O)c3ccc(Cl)cc3)ccc2C1
- Properties:
- ChEMBL ID: CHEMBL5287275
- Molecular weight: 328.8
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 82.21
- LogP: 2.84
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: N=C(N)N1CCc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL169901
- Preferred name: DEBRISOQUIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 175.23
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 53.11
- LogP: 0.94
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL60 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(=O)c2cccc3c2C(=C1Br)OCC3n1cc(-c2ccccn2)nn1
- Properties:
- ChEMBL ID: CHEMBL2424904
- Molecule type: Small molecule
- Molecular weight: 423.23
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 86.97
- LogP: 2.79
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2110; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: O=C1C(=O)c2cccc3c2C(=C1Cl)OCC3n1cc(-c2ccc(F)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL2424906
- Molecule type: Small molecule
- Molecular weight: 395.78
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 3.38
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.97
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: Erythrocyte
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN2CCN(C(=S)SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4761403
- Molecule type: Unknown
- Molecular weight: 494.66
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 104.97
- LogP: 2.12
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 91395; units nM; pChEMBL 4.04

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ccccn3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4747356
- Molecule type: Unknown
- Molecular weight: 451.6
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 108.63
- LogP: 1.51
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.41