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: Full Length HTRA1 Assay: Serial dilutions (1/3) from 1000 μM down to 0.05 μM of test compounds were prepared in dimethyl sulfoxide (DMSO). Then 2 μL of solution from each dilution were added to 100 μL of 4 nM full-length human His-HTRA1 in assay buffer (50 mM Tris, pH 7.5, 200 mM NaCl and 0.25% 3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate or CHAPS) in white non-binding 96-well plates. The assay solutions were mixed for 5 seconds on a shaker plate and incubated for 10 minutes at room temperature. Mca-H2OPT (Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys-OH trifluoroacetate salt) (Mca=7-methoxycoumarin-4-acetic acid; Dnp=dinitrophenyl) (5 μM) in 100 μL of assay buffer was added to the assay solutions. The reaction mixture was shaken for 5 seconds on a shaker plate and cleavage of Mca-H2OPT was monitored by spectrofluorometry (SpectraMax M3 by Molecular Devices, CA) for 10 minutes (Exλ=330 nm; Emλ=420 nm). Percent inhibition was calculated by fitting values to a standard mathematical model for determining the dose response curve.
- Assay organism: Homo sapiens
- Target name: Serine protease HTRA1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)NC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc(C#N)cc2)C1
- Properties:
- ChEMBL ID: CHEMBL5900795
- Molecular weight: 760.9
- Heavy atoms: 55
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 254.53
- LogP: 1.46
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47; units nM; pChEMBL 7.33; comment 932478

## Query Molecule B
- Canonical SMILES: CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2c[nH]nn2)C1
- Properties:
- ChEMBL ID: CHEMBL6062227
- Molecular weight: 777.88
- Heavy atoms: 56
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 269.51
- LogP: 1.17
- Rotatable bonds: 18
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-stimulated nitric oxide production by Griess assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C1CCC[C@H]2[C@](C)(C[C@H]3C(=O)C=C(OC)[C@@H]3O)[C@@H](C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4096092
- Molecule type: Small molecule
- Molecular weight: 332.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30130; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C=C1CCC[C@H]2[C@](C)(C[C@@H]3C(=O)C=C(OC)[C@@H]3O)[C@@H](C)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL4061212
- Molecule type: Small molecule
- Molecular weight: 332.48
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Prodrug conversion in lung of BALB/c mouse assessed as SN38 release at 20 mg/kg, ip measured after 4 hrs by UHPLC-MS/MS analysis
- Assay organism: Mus musculus
- Assay tissue: Lung
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL481
- Preferred name: IRINOTECAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 586.69
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 114.2
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: CCc1c2c(nc3ccc(OC(=O)OCCSSCCOCCOCCOc4cc(O)c(C(=O)CCc5ccc(O)cc5)c(O)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
- Properties:
- ChEMBL ID: CHEMBL5415097
- Molecular weight: 917.02
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 17
- TPSA: 222.4
- LogP: 6.58
- Rotatable bonds: 21
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells harboring MLL-AF4 treated for 6 hrs measured after 8 days by Celltiter-Glo reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL3414626
- Preferred name: PINOMETOSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 562.72
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 151.23
- LogP: 3.32
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15; units nM; pChEMBL 7.82

## Query Molecule B
- Canonical SMILES: Cc1ncccc1-c1c(Cl)sc2ccc(NC(=O)NCC(=O)NCCCN(C)[C@@H]3CCCN(c4ncnc5[nH]ccc45)C3)cc12
- Properties:
- ChEMBL ID: CHEMBL4099771
- Molecule type: Small molecule
- Molecular weight: 646.22
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 131.17
- LogP: 5.43
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Camelpox virus infected African green monkey Vero cells assessed as reduction of virus titers at MNTC dose incubated for 24 hr measured after 3 days by TCID50 assay
- Assay organism: Camelpox virus
- Assay cell type: Vero
- Target name: Camelpox virus
- Target type: ORGANISM
- Target organism: Camelpox virus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)/C=C/c2ccc[nH]2)c(C)o1
- Properties:
- ChEMBL ID: CHEMBL2297203
- Molecule type: Small molecule
- Molecular weight: 215.25
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46
- LogP: 3.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.63

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(C(=O)/C=C/c2c[nH]c3ccccc23)c(C)o1
- Properties:
- ChEMBL ID: CHEMBL2297202
- Molecule type: Small molecule
- Molecular weight: 265.31
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46
- LogP: 4.27
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(NC(=O)c2cc(-c3cnccn3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2152021
- Molecule type: Small molecule
- Molecular weight: 369.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.01
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 15930; units nM; pChEMBL 4.8

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(NC(=O)c2cc(-c3ccncn3)nc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL2152025
- Molecule type: Small molecule
- Molecular weight: 369.43
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.01
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity at 5HT6 receptor at 1 uM
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCOC[C@@H]4C)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL395609
- Molecule type: Small molecule
- Molecular weight: 410.56
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 3.76
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.65

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL395368
- Molecule type: Small molecule
- Molecular weight: 428.62
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 15.71
- LogP: 5.19
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Histone Deacetylase Enzymatic Activity Assay: HDAC2: The following trypsin-coupled protocol and Caliper protocol described Herein was used to assay the compounds of the invention. HDAC2-Kinetic IC50 3Hr PreIncubation. Working Stocks: 1xHDAC Assay Buffer: 50 mM HEPES (GIBCO 15630-114), 100mM KCl, 0% Tween-20 (Zymed 00-3005), 0.01% BSA (Invitrogen, P2489), pH 7.4, 1.5xHDAC+1.5xTrypsin: 225nM Trypsin(Worthinton)+0.2 ug/ml HDAC2 (BPS Inc) in assay buffer 300x Trypsin stock is made up in HDAC Assay Buffer, aliquoted and stored at -80C. 3xSubstrate: 13.8uM Substrate in assay buffer BPS Enzyme and Substrate amounts (per well).
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2cccnc2)cc1NC(=O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL5784905
- Molecular weight: 295.39
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 3.85
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 555; units nM; pChEMBL 6.26; comment 1256533

## Query Molecule B
- Canonical SMILES: Nc1ccc(-c2ccccc2)cc1NC(=O)C1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3828645
- Molecule type: Small molecule
- Molecular weight: 296.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Trypanosoma brucei brucei
- Target type: ORGANISM
- Target organism: Trypanosoma brucei brucei

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL3318823
- Molecule type: Small molecule
- Molecular weight: 370.24
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 93.61
- LogP: 4.76
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL242172
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 70.67
- LogP: 2.87
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of ferroptosis in human MDA-MB-231 cells with assessed as change in ACSL4 protein expression level at 5 to 20 nM incubated for 8 hrs in presence of ferroptosis inhibitor, ferrostatin-1 by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N(C(=O)CBr)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5415644
- Molecular weight: 426.24
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.68

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1cc(N(C(=O)CCl)c2ccc3c(c2)OCCO3)cc(OC)c1F
- Properties:
- ChEMBL ID: CHEMBL5422297
- Molecular weight: 381.79
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.23
- LogP: 3.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of cell migration in rat RBL2H3 cells at 10 nM after 6 hrs by RTCA
- Assay organism: Rattus norvegicus
- Assay cell type: RBL-2H3
- Target name: RBL-2H3
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)COP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4169320
- Molecule type: Small molecule
- Molecular weight: 746.72
- Heavy atoms: 51
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 12
- TPSA: 416.53
- LogP: -5.69
- Rotatable bonds: 23
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## 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: N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4163723
- Molecule type: Small molecule
- Molecular weight: 649.71
- Heavy atoms: 46
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 10
- TPSA: 329.99
- LogP: -5.12
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of neutral sphingomyelinase (unknown origin) assessed as reduction in NBD-ceramide release at 100 uM by TLC based fluorescence assay
- Assay organism: Homo sapiens
- Target name: Sphingomyelin phosphodiesterase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCOc1cc(C(=O)NO)ccc1OC
- Properties:
- ChEMBL ID: CHEMBL4167681
- Molecule type: Small molecule
- Molecular weight: 323.43
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 67.79
- LogP: 4.33
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.34

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCOc1cccc(C(=O)NO)c1
- Properties:
- ChEMBL ID: CHEMBL4167496
- Molecule type: Small molecule
- Molecular weight: 293.41
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 4.33
- Rotatable bonds: 11
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of radioligand [3H]angiotensin II binding to angiotensin II receptor of rat adrenal cortical membrane
- Target name: Angiotensin II receptor
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCc1nc(Cl)c(C(N)=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL88017
- Molecule type: Small molecule
- Molecular weight: 411.89
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 98.21
- LogP: 4.39
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CCCCc1nc(Cl)c(CNC(=O)c2cc3c(OCC(O)CNC(C)C)cccc3[nH]2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL314818
- Molecule type: Small molecule
- Molecular weight: 672.23
- Heavy atoms: 48
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 141.5
- LogP: 6.44
- Rotatable bonds: 16
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 subtypeB 1058 11.B11.16
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4547005
- Molecule type: Unknown
- Molecular weight: 410.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.08
- 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 = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@H](CN)c1ncc(CO)s1
- Properties:
- ChEMBL ID: CHEMBL4447583
- Molecule type: Unknown
- Molecular weight: 425.44
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 116.92
- LogP: 2.78
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.55