jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Granta-519
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL1738758
- Preferred name: ONVANSERTIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 532.53
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 134.66
- LogP: 1.92
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1cc3c(cc1C2=O)C[C@@](C)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL5613929
- Molecular weight: 591.66
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 109.83
- LogP: 3.6
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 10.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Eurotium rubrum
- Assay organism: Aspergillus ruber
- Target name: Aspergillus ruber
- Target type: ORGANISM
- Target organism: Aspergillus ruber

## Reference Molecule A
- Canonical SMILES: COc1c(C)c(OC/C=C(\C)CCC=C(C)C)cc2c1[C@H](OC)O[C@]2(C)OC
- Properties:
- ChEMBL ID: CHEMBL2335710
- Preferred name: MARISTACHONE E
- Molecule type: Small molecule
- Molecular weight: 390.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 5.57
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.52

## 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: COc1c(C)c(O)cc2c1C(O)CC2=O
- Properties:
- ChEMBL ID: CHEMBL2335705
- Preferred name: CYCLOMARINONE
- Molecule type: Small molecule
- Molecular weight: 208.21
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.33
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of bovine milk xanthine-oxidase up to 10 uM using xanthine as substrate after 5 mins by spectrophotometric method
- Assay organism: Bos taurus
- Target name: Xanthine dehydrogenase/oxidase
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL4069047
- Molecule type: Small molecule
- Molecular weight: 310.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 61.83
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.64

## 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: CC(Oc1ccc2c(c1)O/C(=C\c1ccccc1Cl)C2=O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4096310
- Molecule type: Small molecule
- Molecular weight: 344.75
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.83
- LogP: 3.81
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human RPS6KA3 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase alpha-3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3.83; units nM; pChEMBL 8.42

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibitory against radioligand [3H]spiperone binding to rat striatal Dopamine receptor D2
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCN(c2ncc(Cl)cn2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL137870
- Molecule type: Small molecule
- Molecular weight: 362.84
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 49.33
- LogP: 3.05
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 817; units nM; pChEMBL 6.09

## Query Molecule B
- Canonical SMILES: CCC(O)(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL334934
- Molecule type: Small molecule
- Molecular weight: 358.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.49
- LogP: 2.82
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to GSK-3 beta (unknown origin) after 30 mins by isothermal titration calorimetry
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1Nc2cccnc2NC1=O
- Properties:
- ChEMBL ID: CHEMBL3984982
- Molecule type: Small molecule
- Molecular weight: 163.18
- Heavy atoms: 12
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.02
- LogP: 0.83
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 3.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 600000; units nM; pChEMBL 3.22

## Query Molecule B
- Canonical SMILES: O=C1Nc2ncccc2N[C@@H]1Cc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3969394
- Molecule type: Small molecule
- Molecular weight: 278.31
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 69.81
- LogP: 2.54
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: EP3 Radioligand SPA Binding Assay: Test compounds were half log serially diluted in 100% DMSO (J. T. Baker #922401). 1 uL of each compound was added to appropriate wells of a 384-well plate (Matrix Cat #4322). Unlabeled PGE2 (Tocris Cat #2296) at a final concentration of 1 uM was used to determine non-specific binding. 1 uL of 100% DMSO (J. T. Baker #922401) was used to determine total binding. Millipore EP3 Chem1 membranes (prepared in-house from cell paste derived from the Millipore ChemiSCREEN Human Recombinant EP3 Prostanoid Receptor Calcium-Optimized Stable Cell Line (Millipore Cat #HTS092C. http://www.millipore.com/catalogue/item/hts092c)) were thawed and diluted in binding buffer (50 mM Hepes pH 7.4 (Lonza Cat #17-737), 5 mM MgCl2 (Sigma-M1028), and 0.1% BSA (Sigma A-7409)) to a final concentration of 1 ug/25 uL. 25 uL of diluted membranes were added to prepared compound plates. WGA coated PVT SPA Beads (Perkin Elmer Cat #RPNQ0060) were diluted in binding buffer to a concentration of 4 ug/ul, and 25 uL of the SPA bead mixture was then added to each well for a final assay concentration of 100 ug/well. [3H]-PGE2 (Perkin Elmer Cat #NET428) was diluted in binding buffer to a concentration of 3.38 pM, and 25 uL was added to all wells for a final assay concentration of 1.12 nM. Plates were incubated for 30 minutes at r.t. (approximately 25° C.) with shaking. Radioactivity associated with each well was measured after a 10 hour incubation using a Wallac Trilux MicroBeta plate-based scintillation counter and a normalized protocol at 1 minute read/well.
- Target name: Prostaglandin E2 receptor EP3 subtype
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1ncc2c(Cl)cc(-c3ccc([C@@]4(C)CCNC4=O)c(=O)[nH]3)cc21
- Properties:
- ChEMBL ID: CHEMBL4115231
- Molecule type: Small molecule
- Molecular weight: 356.81
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.78
- LogP: 2.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14.2; units nM; pChEMBL 7.85; comment 374248

## Query Molecule B
- Canonical SMILES: Cn1cnc2cc(-c3ccc([C@@]4(C)CCCNC4=O)c(=O)[nH]3)cc(Cl)c21
- Properties:
- ChEMBL ID: CHEMBL3589084
- Molecule type: Small molecule
- Molecular weight: 370.84
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 79.78
- LogP: 2.75
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 8.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition constant (Ki) against human thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1cc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)co1
- Properties:
- ChEMBL ID: CHEMBL120308
- Molecule type: Small molecule
- Molecular weight: 538.63
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 184.61
- LogP: 1.16
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.02; units nM; pChEMBL 10.7

## Query Molecule B
- Canonical SMILES: N=C(N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL121150
- Molecule type: Small molecule
- Molecular weight: 534.64
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 161.5
- LogP: 1.91
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 9.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Increase in root diameter in Zea mays (maize) seedlings at 100 to 800 ug/L
- Assay organism: Zea mays
- Target name: Zea mays
- Target type: ORGANISM
- Target organism: Zea mays

## Reference Molecule A
- Canonical SMILES: CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL1903400
- Preferred name: IMAZETHAPYR
- Molecule type: Small molecule
- Molecular weight: 289.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.65
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.88

## 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: CCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL2228909
- Preferred name: R-(-)-IMAZETHAPYR
- Molecule type: Small molecule
- Molecular weight: 289.33
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 91.65
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human ENT1 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 15 mins by scintillation counting analysis
- Assay organism: Homo sapiens
- Target name: Equilibrative nucleoside transporter 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL392149
- Preferred name: TECADENOSON
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 337.34
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 134.78
- LogP: -1.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.53

## 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 Ki; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL100259
- Preferred name: URIDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 244.2
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.78
- LogP: -2.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to pepsin by microarray at 0.5 uM
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@H](OCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)NCCO[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C(=O)N[C@@H](CCCCNC(=O)[C@H](COCc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCC(=O)NCCO[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCCCN2CCC(C)(C)/C2=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL434386
- Molecule type: Small molecule
- Molecular weight: 2233.64
- Heavy atoms: 158
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 35
- TPSA: 665.35
- LogP: -1.16
- Rotatable bonds: 76
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.67
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCNC(=O)[C@H](COCc3ccc(C(=O)c4ccccc4)cc3)NC(=O)CCC(=O)NCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)NC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)NC(=O)CCC(=O)NCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CCC2(C)C)C(C)(C)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL438740
- Molecule type: Small molecule
- Molecular weight: 2281.64
- Heavy atoms: 161
- Hydrogen bond donors: 24
- Hydrogen bond acceptors: 38
- TPSA: 726.04
- LogP: -4.24
- Rotatable bonds: 79
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.67
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
- Assay organism: Homo sapiens
- Target name: Dual specificity protein phosphatase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL1971015
- Molecule type: Small molecule
- Molecular weight: 496.37
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.58
- LogP: 4.37
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8440; units nM; pChEMBL 5.07; comment Active

## Query Molecule B
- Canonical SMILES: O=C(CSc1nc(-c2ccc(F)cc2)nc2c1Cc1ccccc1O2)Nc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1305050
- Molecule type: Small molecule
- Molecular weight: 487.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.41
- LogP: 5.41
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SCD1 expressed in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate
- Assay organism: Homo sapiens
- Assay cell type: 293A
- Target name: Stearoyl-CoA desaturase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(Cl)cccc4O3)CC2)nn1
- Properties:
- ChEMBL ID: CHEMBL595254
- Molecule type: Small molecule
- Molecular weight: 479.97
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.47
- LogP: 3.35
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: O=C(NCC(O)c1cccnc1)c1ccc(N2CCC3(CCc4c(F)cccc4O3)CC2)nn1
- Properties:
- ChEMBL ID: CHEMBL595253
- Molecule type: Small molecule
- Molecular weight: 463.51
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 100.47
- LogP: 2.84
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity expressed as the concentration that inhibited incorporation of [3H]-thymidine into cellular DNA of human lung carcinoma cells (H928)
- Assay organism: Homo sapiens
- Assay cell type: NCI-H928
- Target name: NCI-H928
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL274070
- Preferred name: 9-AMINOCAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 363.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 107.44
- LogP: 1.66
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.9; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8.11