jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PDE2 expressed in differentiated U937 cells at 10 uM
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: cGMP-dependent 3',5'-cyclic phosphodiesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccccc1C1CCCNC1
- Properties:
- ChEMBL ID: CHEMBL373508
- Molecule type: Small molecule
- Molecular weight: 205.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.85
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.77

## 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: NCc1cccc(CC2CCCNC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL223197
- Molecule type: Small molecule
- Molecular weight: 218.3
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 1.21
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of DNA-PK
- Target name: DNA-dependent protein kinase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(=O)cc(N3CCOCC3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL319261
- Molecule type: Small molecule
- Molecular weight: 287.31
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.91
- LogP: 2.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 220; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(=O)cc(N3CCOCC3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL321784
- Molecule type: Small molecule
- Molecular weight: 303.38
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 38.77
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC[Se]C1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O
- Properties:
- ChEMBL ID: CHEMBL3609558
- Molecule type: Small molecule
- Molecular weight: 377.34
- Heavy atoms: 23
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5960; units nM; pChEMBL 5.22

## Query Molecule B
- Canonical SMILES: CC1(C)OC2=C(CC1[Se]c1ccccc1)C(=O)C(=O)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3609552
- Molecule type: Small molecule
- Molecular weight: 397.33
- Heavy atoms: 25
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 3.18
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.62
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)COc1ccc(CC2(C)OCCO2)cc1
- Properties:
- ChEMBL ID: CHEMBL3247310
- Molecule type: Small molecule
- Molecular weight: 309.41
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 59.95
- LogP: 1.73
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.77

## 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: Cl.O=c1c2ccccc2oc2cc(OCC(O)CN3CCN(c4ccccn4)CC3)ccc12
- Properties:
- ChEMBL ID: CHEMBL4126157
- Molecule type: Small molecule
- Molecular weight: 467.95
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 79.04
- LogP: 3.32
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity using camptothecin-resistant variant of RPM18402 (CPT-K5) possessing functional, but mutant TOP-1
- Assay organism: Homo sapiens
- Assay cell type: RPMI 8402
- Target name: RPMI 8402
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCn1c(=O)c2cc(OC)c(OC)cc2c2nnc3cc4c(cc3c21)OCO4
- Properties:
- ChEMBL ID: CHEMBL113970
- Molecule type: Small molecule
- Molecular weight: 407.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.7
- LogP: 3.64
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1cc2c(=O)n(C(C)CN(C)C)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
- Properties:
- ChEMBL ID: CHEMBL331376
- Molecule type: Small molecule
- Molecular weight: 435.48
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 75.05
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Stimulation of plant growth parameters in Triticum aestivum (wheat) assessed as increase in radicular weight at 50 mol/ha
- Assay organism: Triticum aestivum
- Target name: Triticum aestivum
- Target type: ORGANISM
- Target organism: Triticum aestivum

## Reference Molecule A
- Canonical SMILES: COC(=O)N/N=C/c1ccc2nonc2c1
- Properties:
- ChEMBL ID: CHEMBL1632295
- Molecule type: Small molecule
- Molecular weight: 220.19
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.61
- LogP: 0.91
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.6

## 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=Cc1ccc2no[n+]([O-])c2c1
- Properties:
- ChEMBL ID: CHEMBL1632282
- Preferred name: 6-FORMYLBENZO[C][1,2,5]OXADIAZOLE1-OXIDE
- Molecule type: Small molecule
- Molecular weight: 164.12
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 70.04
- LogP: 0.27
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-susceptible Plasmodium falciparum 3D7 infected in human O+ erythrocytes after 72 hrs by SYBR Green based parasite proliferation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)C(c4ccccc4)N(CCC(C)C)C(=O)c4ccncc4)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL3632751
- Molecule type: Small molecule
- Molecular weight: 622.9
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 66.66
- LogP: 8.54
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: [C-]#[N+][C@@]12CCC(=C)[C@H]3[C@H](CC(C)(C)NC(=O)CNC(=O)c4ccncc4)C[C@H](C)[C@@H](CC[C@@H]1C)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL3632754
- Molecule type: Small molecule
- Molecular weight: 476.67
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.45
- LogP: 5.04
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 8.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SKOV3 cells assessed as reduction in cell viability incubated for 4 days by coulter counter method
- 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: Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
- Properties:
- ChEMBL ID: CHEMBL573339
- Preferred name: PI-103
- Molecule type: Small molecule
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 84.51
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: CC1(C)OB(c2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4636906
- Molecule type: Unknown
- Molecular weight: 458.33
- Heavy atoms: 34
- Hydrogen bond acceptors: 8
- TPSA: 82.74
- LogP: 3.57
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of EGFR Del19/T790M double mutant (unknown origin) expressed in mouse BaF/3 cells assessed as cell growth inhibition at 10 uM after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3814846
- Molecule type: Small molecule
- Molecular weight: 436.87
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.14
- LogP: 5.7
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- 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 GI; comment Active

## Query Molecule B
- Canonical SMILES: Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCCCC5)cc34)cc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3814940
- Molecule type: Small molecule
- Molecular weight: 565.12
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 74.34
- LogP: 6.52
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: rhinovirus B37
- Target type: ORGANISM
- Target organism: rhinovirus B37

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1F
- Properties:
- ChEMBL ID: CHEMBL5618151
- Molecular weight: 440.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.59
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 128; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=N/O)c3ccccc3)cc21
- Properties:
- ChEMBL ID: CHEMBL283403
- Preferred name: ENVIROXIME
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 358.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.57
- LogP: 2.43
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SW480 cells assessed as reduction in cell growth after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(NC(=O)c2cccc(/C=C3\CC(=O)N(Cc4ccccc4)C3=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4513858
- Molecule type: Unknown
- Molecular weight: 440.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.68
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 73210; units nM; pChEMBL 4.13

## Query Molecule B
- Canonical SMILES: CCOc1ccc(NC(=O)c2cccc(/C=C3\CC(=O)N(c4ccccc4)C3=O)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4444071
- Molecule type: Unknown
- Molecular weight: 426.47
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.71
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of biotin-labeled N-(2-(2-(2-(2-(4-(4-((4-((2-Acrylamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)phenyl)piperazin-1-yl)ethoxy)ethoxy)ethoxy)ethyl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide probe binding to TAK1 in human NCI-H358 cells at 10 uM after 6 hrs by immunoblot based competitive pull down assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H358
- Target name: Mitogen-activated protein kinase kinase kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3884293
- Molecule type: Small molecule
- Molecular weight: 465.99
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 85.42
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(CCOC)c2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3884839
- Molecule type: Small molecule
- Molecular weight: 414.85
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.19
- LogP: 3.63
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against Fusarium solani up to 200 ug/ml by agar well diffusion method
- Assay organism: Fusarium solani
- Target name: Fusarium solani
- Target type: ORGANISM
- Target organism: Fusarium solani

## Reference Molecule A
- Canonical SMILES: CCCCc1ccc(NC(=S)Nc2ccc(C3NC(=S)NC(C)=C3C(=O)OCC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2260124
- Molecule type: Small molecule
- Molecular weight: 482.68
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 74.42
- LogP: 5.19
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## 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: CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2260327
- Molecule type: Small molecule
- Molecular weight: 462.55
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 74.42
- LogP: 4.13
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: 3-phosphoshikimate 1-carboxyvinyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: O=C([O-])CO[C@@H]1CC(C(=O)[O-])=C[C@@H](OP(=O)([O-])O)[C@@H]1O.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL88396
- Molecule type: Small molecule
- Molecular weight: 378.11
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 179.31
- LogP: -13.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100000; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(OP(=O)([O-])O)cc(OP(=O)([O-])O)c1.[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL314675
- Molecule type: Small molecule
- Molecular weight: 358.04
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 176.48
- LogP: -6.93
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 4.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition constant against human intestinal carboxylesterase (hiCE) expressed in Sf21 cells using 3 mM o-NPA
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Cocaine esterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C(=O)c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL189886
- Preferred name: BENZIL
- Molecule type: Small molecule
- Molecular weight: 210.23
- Heavy atoms: 16
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.75
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14.7; units nM; pChEMBL 7.83

## Query Molecule B
- Canonical SMILES: O=C(C(=O)c1ccsc1)c1ccsc1
- Properties:
- ChEMBL ID: CHEMBL372716
- Molecule type: Small molecule
- Molecular weight: 222.29
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.14
- LogP: 2.88
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 5.18