jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of progesterone receptor in human T47D cells after 20 hrs by PRE-tagged luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: Progesterone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL1087512
- Preferred name: LECANINDOLE B
- Molecule type: Small molecule
- Molecular weight: 351.49
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 53.09
- LogP: 4.52
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@@]3(C)c4[nH]c5ccccc5c4C[C@@H]3CC[C@@]12O
- Properties:
- ChEMBL ID: CHEMBL1076438
- Preferred name: LECANINDOLE D
- Molecule type: Small molecule
- Molecular weight: 353.51
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 56.25
- LogP: 4.31
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro binding affinity against matrix metalloprotease 2
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL176467
- Molecule type: Small molecule
- Molecular weight: 310.31
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.5
- LogP: 2.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.85

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: Cc1cc(COc2ccc3cc(C4(C)C(=O)NC(=O)NC4=O)ccc3c2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL366060
- Molecule type: Small molecule
- Molecular weight: 439.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.39
- LogP: 3.9
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant HDAC8 (unknown origin) using fluorogenic substrate Boc-Lys (acetyl)-AMC after 20 mins by homogeneous fluorescence release assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CNCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1
- Properties:
- ChEMBL ID: CHEMBL3421752
- Molecule type: Small molecule
- Molecular weight: 369.34
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 143.42
- LogP: 2.05
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 380; units nM; pChEMBL 6.42

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2noc(CNCc3ccc(C(=O)NO)cc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3421748
- Molecule type: Small molecule
- Molecular weight: 338.37
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.28
- LogP: 2.45
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Assay description: In vitro antiproliferative activity against human HeLa cervix cell line; NS = Not significant
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc[n+]2nc(-c3ccccc3)c3c4ccccc4ccc3c2c1
- Properties:
- ChEMBL ID: CHEMBL15514
- Molecule type: Small molecule
- Molecular weight: 321.4
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 16.99
- LogP: 5.1
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 1
- Fraction Csp3: 0.04
- QED: 0.31

## 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 GI50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: c1ccc(-c2n[n+]3ccccc3c3ccc4ccccc4c23)cc1
- Properties:
- ChEMBL ID: CHEMBL14917
- Molecule type: Small molecule
- Molecular weight: 307.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 16.99
- LogP: 4.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 1
- Fraction Csp3: 0
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 52534-2 harboring reverse transcriptase 41L//74V/210W/215Y/184V/69SSS mutant gene infected in human PBMC by ELISA
- 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: CCCCCCCCCCCCCCCCOCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL515564
- Preferred name: TENOFOVIR EXALIDEX
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 569.73
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.61
- LogP: 6.86
- Rotatable bonds: 25
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human DMT1 expressed in HEK293 cells assessed as inhibition of radiolabeled 55Fe2+ uptake incubated for 1 hr by microplate scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Natural resistance-associated macrophage protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)SCc1cccc(CSC(=N)N)c1
- Properties:
- ChEMBL ID: CHEMBL4783970
- Molecule type: Unknown
- Molecular weight: 254.38
- Heavy atoms: 16
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 99.74
- LogP: 1.94
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: Cc1cc(O)nc(-n2nc(C)cc2C)n1
- Properties:
- ChEMBL ID: CHEMBL1348232
- Molecule type: Small molecule
- Molecular weight: 204.23
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.83
- LogP: 1.29
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Bacillus subtilis at 100 ug/disk
- Assay organism: Bacillus subtilis
- Target name: Bacillus subtilis
- Target type: ORGANISM
- Target organism: Bacillus subtilis

## Reference Molecule A
- Canonical SMILES: COc1cccc2c1[C@H](O)Oc1c(O)cc(C(C)=O)c(O)c1-2
- Properties:
- ChEMBL ID: CHEMBL2251689
- Preferred name: ALTERNETHANOXIN A
- Molecule type: Small molecule
- Molecular weight: 302.28
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.22
- LogP: 2.36
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.58

## 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: COc1ccc2oc3c(C(C)=O)cc(O)c4c3c2c1[C@@H](O)O4
- Properties:
- ChEMBL ID: CHEMBL2251688
- Preferred name: ALTERNETHANOXIN B
- Molecule type: Small molecule
- Molecular weight: 300.27
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.13
- LogP: 2.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Chaperone activity at GALNS p.R386C/p.F285 deletion mutant in mucopolysaccharidosis patient-derived fibroblasts assessed as increase in protein expression at 0 to 0.01 uM after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL21333
- Preferred name: PRANLUKAST
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 481.51
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123
- LogP: 4.63
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## 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: O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1138
- Preferred name: EZETIMIBE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 409.43
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 60.77
- LogP: 4.89
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EZH1 methyltransferase activity (unknown origin) in PRC2 complex using 3H-SAM as substrate by Scintillation proximity assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EZH1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCc1cc(C)n(C)c(=O)c1CN(C)C(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL5712054
- Molecular weight: 597.81
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 79.5
- LogP: 5.44
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62000; units nM; pChEMBL 4.21

## Query Molecule B
- Canonical SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL3414619
- Molecule type: Small molecule
- Molecular weight: 569.75
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.15
- LogP: 5.09
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotective activity against H2O2-induced cell damage in rat H9c2 cells assessed as reduction in mitochondrial membrane potential loss at 160 uM pre-incubated for 1 hr before H2O2 challenge for 5 hrs in presence of 480 uM cysteine by Rh123 dye based fluorescent microscopy
- Assay organism: Rattus norvegicus
- Assay cell type: H9c2
- Target name: H9c2
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(NSC(=O)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3613998
- Molecule type: Small molecule
- Molecular weight: 257.31
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.17
- LogP: 2.91
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.84

## 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: COc1ccc(C(=O)SNC(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3614003
- Molecule type: Small molecule
- Molecular weight: 287.34
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 2.91
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiprotozoal activity against Leishmania amazonensis IFLA/BR/67/PH-8 incubated for 72 hrs by Neubauer chamber based cell counting method
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1ccc(C(C)C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
- Properties:
- ChEMBL ID: CHEMBL4071348
- Molecule type: Small molecule
- Molecular weight: 333.41
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.13
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6420; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: COc1ccc2cc([C@H](C)C(=O)Nc3ncc([N+](=O)[O-])s3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL4092145
- Molecule type: Small molecule
- Molecular weight: 357.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.36
- LogP: 3.96
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative allosteric modulation of rat mGluR5 expressed in HEK293 assessed as decrease in intracellular calcium incubated for 30 mins by Fluo-6 calcium dye based FLIPR assay
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cc2c(C#Cc3ccccn3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5647347
- Molecular weight: 409.49
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.7
- LogP: 4.31
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2032; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: CN(C)c1ccc(NC(=O)c2cc3c(C#Cc4ccccc4)ncnc3n2C)cc1
- Properties:
- ChEMBL ID: CHEMBL5646376
- Molecular weight: 395.47
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.05
- LogP: 3.69
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1P3 receptor expressed in EDG3-Ga15-bla HEK293T cell membranes after 45 mins by [35S]-GTPgammaS binding assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-293T
- Target name: Sphingosine 1-phosphate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1onc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)c1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3800091
- Molecule type: Small molecule
- Molecular weight: 450.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.49
- LogP: 4.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6200; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: CCc1c(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3800595
- Molecule type: Small molecule
- Molecular weight: 430.46
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.49
- LogP: 4.14
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to full length recombinant human PI5P4Kalpha incubated for 30 mins in presence of ATP by HTRF assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5419800
- Molecular weight: 1031.3
- Heavy atoms: 75
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 223.43
- LogP: 10.48
- Rotatable bonds: 21
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.03

## 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: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5418550
- Molecular weight: 1003.24
- Heavy atoms: 73
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 223.43
- LogP: 9.7
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
- Assay organism: Anopheles gambiae
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Anopheles gambiae

## Reference Molecule A
- Canonical SMILES: CN(C)CCN=C(S)Nc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1301463
- Molecule type: Small molecule
- Molecular weight: 257.79
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 27.63
- LogP: 2.6
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 96000; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=S)NCCN(C)C)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL4075136
- Molecule type: Small molecule
- Molecular weight: 287.82
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 36.53
- LogP: 2.2
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.75