jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
- Assay organism: Homo sapiens
- Target name: Sex hormone-binding globulin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1cc(C(=O)Cc2ccccc2C)c(O)cc1O
- Properties:
- ChEMBL ID: CHEMBL259384
- Molecule type: Small molecule
- Molecular weight: 270.33
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 107.15; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CC(C)(C)CC(C)(C)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL259327
- Molecule type: Small molecule
- Molecular weight: 206.33
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.11
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [Leu8,D-Trp22,125I-Tyr25]SRIF-28 binding to human somatostatin receptor type 4
- Assay organism: Homo sapiens
- Target name: Somatostatin receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL262379
- Molecule type: Protein
- Molecular weight: 1411.67
- Heavy atoms: 99
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 20
- TPSA: 503.07
- LogP: -2.19
- Rotatable bonds: 20
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: CC(C)NCc1ccc(C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)CSSC[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3I)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C)cc1
- Properties:
- ChEMBL ID: CHEMBL415144
- Molecule type: Protein
- Molecular weight: 1787.91
- Heavy atoms: 119
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 21
- TPSA: 515.18
- LogP: 0.5
- Rotatable bonds: 25
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Monoacylglycerol lipase ABHD6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OC(C(F)(F)F)C(F)(F)F)N1CCc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL6035930
- Molecular weight: 327.22
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 3.67
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 906464

## Query Molecule B
- Canonical SMILES: O=C1C2CC2C(=O)N1ON1CCc2c(Br)cccc2C1
- Properties:
- ChEMBL ID: CHEMBL5919345
- Molecular weight: 337.17
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 49.85
- LogP: 1.66
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition concentration (binding affinity) exhibited against human melanocortin receptor 4 by radio labeled ligand assay (Displacement of [125I]NDP-alpha-MSH from the human receptors expressed in CHO cells)
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Melanocortin receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H]2C[C@@H]3CC[C@@H]2NC3)CC1
- Properties:
- ChEMBL ID: CHEMBL187774
- Molecule type: Small molecule
- Molecular weight: 568.78
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 90.54
- LogP: 4.34
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 52; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: CN1C[C@@H]2CC[C@H]1[C@@H](C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)N1CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL429387
- Molecule type: Small molecule
- Molecular weight: 582.81
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 81.75
- LogP: 4.69
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CCPA from human A1 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)C1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4635366
- Molecule type: Unknown
- Molecular weight: 500.56
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 153.64
- LogP: 1.66
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.35

## 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 Ki; relation =; value 370; units nM; pChEMBL 6.43

## Query Molecule B
- Canonical SMILES: CN1CCN(CCC(=O)Nc2ccc(-c3cn4c(=O)n(-c5ccccc5)nc4c(N)n3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4637032
- Molecule type: Unknown
- Molecular weight: 472.55
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.79
- LogP: 1.71
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ABL2 (unknown origin) by Nano-syn mobility shift assay
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase ABL2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
- Properties:
- ChEMBL ID: CHEMBL5416410
- Preferred name: DASATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 506.03
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 138.01
- LogP: 2.49
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.44

## 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 2100; units nM; pChEMBL 5.68

## Query Molecule B
- Canonical SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL941
- Preferred name: IMATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 493.62
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 86.28
- LogP: 4.59
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability at 3 to 30 uM after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL3751866
- Molecule type: Small molecule
- Molecular weight: 455.6
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.16
- LogP: 6.65
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: COc1cccc2cc(CN(CCCCCCNc3c4c(nc5ccccc35)CCCC4)Cc3cc4cccc(OC)c4o3)oc12
- Properties:
- ChEMBL ID: CHEMBL3753957
- Molecule type: Small molecule
- Molecular weight: 617.79
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 72.9
- LogP: 9.3
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Hemolysis
- Label type: binary
- Binary semantics: activity
- Assay description: Ability to hemolyze sheep erythrocytes and induce change in macrophage morphology and DNA fragmentation at a concentration of 10 ug/mL; inactive
- Assay organism: Ovis aries
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)O[C@H]2[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O[C@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2303742
- Preferred name: SECURIOSIDE A
- Molecule type: Unknown
- Molecular weight: 1499.61
- Heavy atoms: 105
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 32
- TPSA: 500.95
- LogP: -1.66
- Rotatable bonds: 20
- Ring count: 11
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.02

## 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 Hemolysis; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O[C@H]4OCC(O[C@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)C(O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2303741
- Preferred name: SECURIOSIDE B
- Molecule type: Unknown
- Molecular weight: 1619.71
- Heavy atoms: 113
- Hydrogen bond donors: 19
- Hydrogen bond acceptors: 36
- TPSA: 574.03
- LogP: -4.4
- Rotatable bonds: 22
- Ring count: 12
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of JAK2/JAK1 in C57BL/6 mouse whole blood assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
- Assay organism: Mus musculus
- Assay tissue: Blood
- Target name: Tyrosine-protein kinase JAK1/JAK2
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL221959
- Preferred name: TOFACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## 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 IC50; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
- Properties:
- ChEMBL ID: CHEMBL2325898
- Molecule type: Small molecule
- Molecular weight: 378.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 114.77
- LogP: 1.72
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human kappa opioid receptor expressed in U2OS cells assessed as beta-arrestin2 recruitment incubated for 90 mins by PathHunter assay
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14
- Properties:
- ChEMBL ID: CHEMBL508955
- Preferred name: AKUAMMICINE
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.57
- LogP: 2.83
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 39810.72; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL290543
- Molecule type: Small molecule
- Molecular weight: 369.34
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.4
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Receptor-histidine kinase AgrC
- Target type: SINGLE PROTEIN
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL425533
- Molecule type: Small molecule
- Molecular weight: 901.01
- Heavy atoms: 63
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 14
- TPSA: 344.78
- LogP: -2.91
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL360749
- Molecule type: Protein
- Molecular weight: 837.01
- Heavy atoms: 58
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 11
- TPSA: 318.31
- LogP: -1.03
- Rotatable bonds: 26
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cryptococcus neoformans carbonic anhydrase preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
- Assay organism: Cryptococcus neoformans
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nnc(S(=O)(=O)[N-][N+](=O)[O-])s1.[Ag+]
- Properties:
- ChEMBL ID: CHEMBL4580887
- Molecule type: Unknown
- Molecular weight: 332.07
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 143.18
- LogP: -0.63
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 760; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: Nc1cc(S(=O)(=O)[N-][N+](=O)[O-])cc([N+](=O)[O-])c1O.[Ag+]
- Properties:
- ChEMBL ID: CHEMBL4545611
- Molecule type: Unknown
- Molecular weight: 385.06
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 180.77
- LogP: 0.13
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ADAMTS5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide as substrate after 3 hrs in the presence of 50% Lewis rat plasma by Alphascreen assay
- Assay organism: Homo sapiens
- Target name: A disintegrin and metalloproteinase with thrombospondin motifs 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3972836
- Molecule type: Small molecule
- Molecular weight: 397.4
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.3
- LogP: 2.38
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4094455
- Molecule type: Small molecule
- Molecular weight: 383.37
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 87.3
- LogP: 1.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant towards human Opioid receptor kappa 1 was reported
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL338391
- Molecule type: Small molecule
- Molecular weight: 428.49
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.84
- LogP: 4.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.48; units nM; pChEMBL 9.32

## Query Molecule B
- Canonical SMILES: CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL127619
- Molecule type: Small molecule
- Molecular weight: 456.98
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.49
- LogP: 5.3
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.87