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: Cytotoxicity against human SKOV3 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SK-OV-3
- Target name: SK-OV-3
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)C[n+]2ccn(-c3c(C(C)C)cccc3C(C)C)c2)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL493729
- Molecule type: Small molecule
- Molecular weight: 457.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.11
- LogP: 1.91
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)C[n+]2ccn(C34CC5CC(CC(C5)C3)C4)c2)cc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL514033
- Molecule type: Small molecule
- Molecular weight: 431.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 35.11
- LogP: 0.6
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Thymidine kinase-deficient Varicella-zoster virus 07-1 infected in HELF assessed as virus-induced cytopathogenicity after 5 days by microscopy
- Assay organism: Human alphaherpesvirus 3
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COCCO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL184
- Preferred name: ACYCLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 225.21
- Heavy atoms: 16
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 119.05
- LogP: -1.33
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.23
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 58700; units nM; pChEMBL 4.23

## Query Molecule B
- Canonical SMILES: C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)Oc1cccc2ccccc12)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1672521
- Molecule type: Small molecule
- Molecular weight: 431.49
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 101.73
- LogP: 3.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human Hs-578T cells assessed as increase in caspase-8 protein expression at IC50 measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: Hs-578T
- Target name: Hs-578T
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(-c2ccccc2)nc2c1Cc1cc(Br)ccc1O2
- Properties:
- ChEMBL ID: CHEMBL5426407
- Molecular weight: 355.19
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.98
- LogP: 3.9
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.56

## 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: COc1cccc2c1Oc1nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]c(=O)c1C2
- Properties:
- ChEMBL ID: CHEMBL5403664
- Molecular weight: 434.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.44
- LogP: 5.44
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human CYP3A4
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1nc2ccc(O)cc2s1)c1c(F)ccc(O)c1F
- Properties:
- ChEMBL ID: CHEMBL2170747
- Molecule type: Small molecule
- Molecular weight: 322.29
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.45
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## 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 54000; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(F)c(O)c1)c1nc2ccc(O)cc2s1
- Properties:
- ChEMBL ID: CHEMBL2170750
- Molecule type: Small molecule
- Molecular weight: 289.29
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.42
- LogP: 3.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human OX1R expressed in CHO-K1 cells assessed as increase in intracellular calcium
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(/C=C/C(=O)N(C)c5ccncc5)ccc4OC)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL5410801
- Molecular weight: 654.79
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 118.14
- LogP: 5.65
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 187; units nM; pChEMBL 6.73

## Query Molecule B
- Canonical SMILES: COc1cccc(CC(=O)N(C)C2CCCc3ccc(NS(=O)(=O)c4cc(CCCC(=O)N(C)C)ccc4OC)cc32)c1
- Properties:
- ChEMBL ID: CHEMBL5422867
- Molecular weight: 607.77
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 105.25
- LogP: 4.99
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of DNA damage in human HeLa cells assessed as increase in gamma-H2AX level at 0.5 to 1 uM after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(Br)C(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4076378
- Molecule type: Small molecule
- Molecular weight: 358.2
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 73.99
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.74

## 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: C=C(Br)C(=O)Nc1ccc2c(c1)/C(=C\c1sccc1C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4062963
- Molecule type: Small molecule
- Molecular weight: 389.27
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.2
- LogP: 4.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as decrease in cell viability by trypan blue test
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCCOCCOCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4289599
- Molecule type: Small molecule
- Molecular weight: 914.06
- Heavy atoms: 61
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.99
- LogP: 7.58
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 700; units nM; pChEMBL 6.16

## Query Molecule B
- Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCOCCOCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C(Cl)Cl)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4277846
- Molecule type: Small molecule
- Molecular weight: 1024.99
- Heavy atoms: 66
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 71.06
- LogP: 8.93
- Rotatable bonds: 15
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against wild-type Trypanosoma brucei rhodesiense STIB900 infected in NMRI mouse assessed as cure from infection at 10 mg/kg, ip for 4 days
- Assay organism: Trypanosoma brucei rhodesiense
- Target name: Trypanosoma brucei rhodesiense
- Target type: ORGANISM
- Target organism: Trypanosoma brucei rhodesiense

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL145251
- Molecule type: Small molecule
- Molecular weight: 305.34
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 125.77
- LogP: 2.58
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## 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: N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)o2)nc1
- Properties:
- ChEMBL ID: CHEMBL358287
- Molecule type: Small molecule
- Molecular weight: 306.33
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 138.66
- LogP: 1.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS coronavirus 2 USA/WA1/2020 infected in Calu-3 cells assessed as reduction in virus-induced cytopathic effect preincubated for 1 hr followed by viral infection and measured after 48 hrs
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: Calu-3
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4065616
- Preferred name: REMDESIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.59
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 203.55
- LogP: 2.31
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CCC(CC)COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1OC(=O)CCCCCCCCCCCN=[N+]=[N-])Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5084473
- Molecule type: Unknown
- Molecular weight: 825.9
- Heavy atoms: 58
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 258.38
- LogP: 7.07
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of wild-type FGFR1 (unknown origin) by radiometric kinase activity assay
- Assay organism: Homo sapiens
- Target name: Fibroblast growth factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL3545376
- Preferred name: ERDAFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 77.33
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.81
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.53; units nM; pChEMBL 8.81

## Query Molecule B
- Canonical SMILES: CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
- Properties:
- ChEMBL ID: CHEMBL4297522
- Preferred name: PEMIGATINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 487.51
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.16
- LogP: 3.66
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.73
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against influenza A virus A/WSN/33 (H0N1) infected in MDCK cells after 48 hrs by plaque assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc(Oc3ccccc3)cc2)nc2ccc(F)cc12
- Properties:
- ChEMBL ID: CHEMBL2385515
- Molecule type: Small molecule
- Molecular weight: 359.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.42
- LogP: 5.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1380; units nM; pChEMBL 5.86

## Query Molecule B
- Canonical SMILES: Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL38434
- Preferred name: BREQUINAR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 375.37
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.19
- LogP: 5.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human complement factor D catalytic domain (G24 to A253 residues) expressed in Escherichia coli Rosetta using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
- Assay organism: Homo sapiens
- Target name: Complement factor D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc(C)c(NC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4093577
- Molecule type: Small molecule
- Molecular weight: 465.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.97
- LogP: 4.32
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccccc1CNC(=O)N1CCC[C@H]1C(=O)Nc1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4076148
- Molecule type: Small molecule
- Molecular weight: 465.43
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 96.97
- LogP: 3.68
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human recombinant FBPase using fructose-1,6-biphosphate as substrate at 10 uM incubated for 3 mins prior to substrate addition by spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/Cc2c(O)ccc3c2OCO3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2089323
- Molecule type: Small molecule
- Molecular weight: 344.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 66.38
- LogP: 3.4
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.87

## 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: COc1cc(C2=N/C(=C\c3cccc(O)c3O)C(=O)O2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2089327
- Molecule type: Small molecule
- Molecular weight: 371.35
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.81
- LogP: 2.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against HEK293 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(S(=O)(=O)/N=C(/CCNC2=CC(=O)c3ccccc3C2=O)Nc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3787348
- Molecule type: Small molecule
- Molecular weight: 508
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.7
- LogP: 4.79
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65430; units nM; pChEMBL 4.18

## Query Molecule B
- Canonical SMILES: COc1ccc(N/C(CCNC2=CC(=O)c3ccccc3C2=O)=N\S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL3787176
- Molecule type: Small molecule
- Molecular weight: 575.69
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.16
- LogP: 5.14
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: PLD2 purified enzyme concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
- Target name: Phospholipase D2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1895427
- Molecule type: Small molecule
- Molecular weight: 550.55
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 107.43
- LogP: 4.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.4

## 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 IC50; value 9075; units nM; comment active

## Query Molecule B
- Canonical SMILES: C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)c(F)c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1879898
- Molecule type: Small molecule
- Molecular weight: 542.51
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.98
- LogP: 3.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1