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: Inhibition of PTP1B after 10 mins
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL184041
- Preferred name: ERTIPROTAFIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 559.53
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 8.79
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.23

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL238138
- Molecule type: Small molecule
- Molecular weight: 554.36
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.99
- LogP: 7.16
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity in Sprague-Dawley albino rat assessed as motor impairment at 30 mg/kg, po after 0.25 hrs by rotarod test
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(c1ccccc1)N1CCN(CN2C(=O)NC(c3ccccc3)(C3CC3)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL1834860
- Molecule type: Small molecule
- Molecular weight: 418.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.96
- LogP: 2.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

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

## Query Molecule B
- Canonical SMILES: O=C1NC(c2ccccc2)(C2CC2)C(=O)N1CN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1834868
- Molecule type: Small molecule
- Molecular weight: 315.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.88
- LogP: 1.13
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: BHK-21
- Target type: CELL-LINE
- Target organism: Mesocricetus auratus

## Reference Molecule A
- Canonical SMILES: CCCCN(C(C)=O)c1ccc2c(c1)C1CC2CCN1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2135194
- Molecule type: Small molecule
- Molecular weight: 362.52
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 5.27
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 33730; units nM; pChEMBL 4.47; comment active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cn(CC[C@@H]3CC[C@H](NC(=O)Nc4ccc(F)cc4)[C@H](CO)O3)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2355093
- Molecule type: Small molecule
- Molecular weight: 469.52
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.53
- LogP: 3.21
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells by colorimetric method
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2
- Properties:
- ChEMBL ID: CHEMBL2409058
- Preferred name: (2S)-3',4'-DIHYDROXY-5,7-DIMETHOXYFLAVAN
- Molecule type: Small molecule
- Molecular weight: 302.33
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 3.18
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31820; units nM; pChEMBL 4.5

## Query Molecule B
- Canonical SMILES: COc1cc(CCCc2cc(OC)c(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2409062
- Molecule type: Small molecule
- Molecular weight: 318.37
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 68.15
- LogP: 3.3
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: O=C1CCN(C(=O)OCc2ccccc2)CC1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL149905
- Molecule type: Small molecule
- Molecular weight: 323.39
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 3.46
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.87

## 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 8100; units nM; pChEMBL 5.09

## Query Molecule B
- Canonical SMILES: CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(NS(C)(=O)=O)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL304897
- Molecule type: Small molecule
- Molecular weight: 631.76
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 141.05
- LogP: 2.51
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of DMPK
- Assay organism: Homo sapiens
- Target name: Myotonin-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1CC[C@H](CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(Cl)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
- Properties:
- ChEMBL ID: CHEMBL4228713
- Preferred name: A-1211212
- Molecule type: Small molecule
- Molecular weight: 896.51
- Heavy atoms: 63
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 172.03
- LogP: 9.44
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.07

## 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 % Control; relation =; value 91; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4539943
- Preferred name: BAY-694
- Molecule type: Unknown
- Molecular weight: 505.57
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 120.61
- LogP: 3.6
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
- Assay organism: Homo sapiens
- Target name: Maltase-glucoamylase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(O)c2c(=O)c3c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)ccc3oc2c1
- Properties:
- ChEMBL ID: CHEMBL2409395
- Molecule type: Small molecule
- Molecular weight: 582.51
- Heavy atoms: 41
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 15
- TPSA: 238.2
- LogP: -1.6
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75800; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1OC
- Properties:
- ChEMBL ID: CHEMBL5280310
- Molecular weight: 304.25
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.36
- LogP: 2.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 1 hr at 22 degC followed by overnight incubation at 4degC by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Bromodomain-containing protein 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1
- Properties:
- ChEMBL ID: CHEMBL3785668
- Molecule type: Small molecule
- Molecular weight: 403.87
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 69.63
- LogP: 4.69
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: Cc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N1CC3(CCS3(=O)=O)C1)N=C2c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL3786728
- Molecule type: Small molecule
- Molecular weight: 513.02
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 102.45
- LogP: 2.56
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Mechanoinhibitory activity in presence of Glibenclamide (1 uM) was evaluated in KCl stimulated rat detrusor strip
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCO[C@@H]2[C@H]1c1cc(C#N)ccc1OC2(C)C
- Properties:
- ChEMBL ID: CHEMBL139778
- Molecule type: Small molecule
- Molecular weight: 286.33
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.56
- LogP: 2.02
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.73

## 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 IC50; relation =; value 53200; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H]2[C@H]1OCCN2C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL434779
- Molecule type: Small molecule
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 62.56
- LogP: 3.31
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
- Assay organism: Homo sapiens
- Target name: Casein kinase II subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NCCCOCC)nc23)c1
- Properties:
- ChEMBL ID: CHEMBL3700441
- Molecule type: Small molecule
- Molecular weight: 441.49
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.26
- LogP: 4.44
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.2

## 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 IC50; relation =; value 107; units nM; pChEMBL 6.97; comment 308968

## Query Molecule B
- Canonical SMILES: O=C(O)c1ccc2c(c1)nc(NC1CC1)c1ccsc12
- Properties:
- ChEMBL ID: CHEMBL3700399
- Molecule type: Small molecule
- Molecular weight: 284.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Enterobacter cloacae AmpC
- Assay organism: Enterobacter cloacae
- Target name: Beta-lactamase
- Target type: SINGLE PROTEIN
- Target organism: Enterobacter cloacae

## Reference Molecule A
- Canonical SMILES: C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](OC(C)C)CCC[C@@H]3[C@H]12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL396753
- Molecule type: Small molecule
- Molecular weight: 313.33
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.67
- LogP: -2.24
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 341; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: C/C=C1/C(=O)N2C(C(=O)[O-])=C3[C@@H](CCC[C@H]3OCC)[C@H]12.[Na+]
- Properties:
- ChEMBL ID: CHEMBL230859
- Molecule type: Small molecule
- Molecular weight: 299.3
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.67
- LogP: -2.63
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli MTCC 739 at 50 ug/ml by cup-plate method
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: O=C1N/C(=N\c2ccccc2[N+](=O)[O-])S/C1=C\c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL2236188
- Molecule type: Small molecule
- Molecular weight: 341.35
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 104.83
- LogP: 3.19
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(/C=C2\S/C(=N/c3ccccc3[N+](=O)[O-])NC2=O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL2236191
- Molecule type: Small molecule
- Molecular weight: 371.37
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.06
- LogP: 3.2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV 2 subtype A clinical isolate expressing 10V/I-40D-43I-56V-70K-82F-84V-89V-90M protease gene sequence from HIV2 infected patient plasma and PBMC obtained at T2 during compound treatment measured after 3 months
- Assay organism: Human immunodeficiency virus 2
- Assay tissue: Plasma
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1323
- Preferred name: DARUNAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 547.67
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.42
- LogP: 2.38
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL116
- Preferred name: AMPRENAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 505.64
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 131.19
- LogP: 2.4
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to human unphosphorylated p38alpha by surface plasmon resonance
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL103667
- Preferred name: DORAMAPIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 527.67
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.65
- LogP: 5.99
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.31

## 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: Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL476351
- Preferred name: GW775608X
- Molecule type: Small molecule
- Molecular weight: 470.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.56
- LogP: 4.29
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dual specificity protein phosphatase 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL590572
- Molecule type: Small molecule
- Molecular weight: 832.68
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 309.72
- LogP: -11.18
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 161; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: O=S(=O)([O-])c1cc(O)c2cccc(/N=N/c3cccc4c(O)cc(S(=O)(=O)[O-])cc34)c2c1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4476561
- Molecule type: Unknown
- Molecular weight: 518.44
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 179.58
- LogP: -2.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.52