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: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
- Assay organism: Homo sapiens
- Assay tissue: Serum
- Target name: Cholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL636
- Preferred name: RIVASTIGMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 250.34
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 2.76
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2710; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
- Properties:
- ChEMBL ID: CHEMBL502
- Preferred name: DONEPEZIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 379.5
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 38.77
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2cccc(N3CCNC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
- Properties:
- ChEMBL ID: CHEMBL5094877
- Molecule type: Unknown
- Molecular weight: 609.73
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 145.86
- LogP: 3.22
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.63; units nM; pChEMBL 9.2

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)Nc4ccc(C#N)cc4)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
- Properties:
- ChEMBL ID: CHEMBL5084078
- Molecule type: Unknown
- Molecular weight: 535.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 132.26
- LogP: 4.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOP(=O)(CC(CC)N=C=S)OCC
- Properties:
- ChEMBL ID: CHEMBL1814602
- Molecule type: Small molecule
- Molecular weight: 251.29
- Heavy atoms: 15
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 47.89
- LogP: 3.13
- Rotatable bonds: 8
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7600; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: COc1ccc(C(N=C=S)P(=O)(OC(C)C)OC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL1814599
- Molecule type: Small molecule
- Molecular weight: 343.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 57.12
- LogP: 4.84
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SGC-7901 cells assessed as inhibition of cell growth by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SGC-7901
- Target name: SGC-7901
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2nn(-c3ccccc3F)nc2N2CC(O)C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5434009
- Molecular weight: 428.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 98.94
- LogP: 1.84
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63; units nM; pChEMBL 7.2

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 7.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: pA2 value was determined by the compound's ability to antagonize the AII-induced contraction of rabbit aorta rings.
- Assay organism: Oryctolagus cuniculus
- Assay tissue: Aorta
- Target name: Oryctolagus cuniculus
- Target type: ORGANISM
- Target organism: Oryctolagus cuniculus

## Reference Molecule A
- Canonical SMILES: CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(C2=C(c3nn[nH]n3)CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL314220
- Molecule type: Small molecule
- Molecular weight: 454.96
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.58
- LogP: 5.01
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 12.02; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(C2=C(c3nn[nH]n3)CCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL314149
- Molecule type: Small molecule
- Molecular weight: 426.95
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.51
- LogP: 4.42
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human SJSA1 cells over expressing human DM2 after 24 hrs by CellTiter-Glo assay
- Assay organism: Homo sapiens
- Assay cell type: SJSA-1
- Target name: SJSA-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4215636
- Molecule type: Unknown
- Molecular weight: 2279.69
- Heavy atoms: 162
- Hydrogen bond donors: 38
- Hydrogen bond acceptors: 27
- TPSA: 1014.99
- LogP: -6.65
- Rotatable bonds: 58
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7200; units nM; pChEMBL 5.14

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4211203
- Molecule type: Unknown
- Molecular weight: 2081.45
- Heavy atoms: 148
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 26
- TPSA: 849.5
- LogP: -5.47
- Rotatable bonds: 50
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human gamma secretase assessed as reduction in Abeta42 level
- Assay organism: Homo sapiens
- Target name: Gamma-secretase
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nc(Nc3cccnc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL3353097
- Molecule type: Small molecule
- Molecular weight: 429.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.68
- LogP: 4.14
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 603; units nM; pChEMBL 6.22

## Query Molecule B
- Canonical SMILES: COc1cc(-c2nc(Nc3ccccc3C(F)(F)F)n(C)n2)ccc1-n1cnc(C)c1
- Properties:
- ChEMBL ID: CHEMBL3353093
- Molecule type: Small molecule
- Molecular weight: 428.42
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 69.79
- LogP: 4.75
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MMP9
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1084509
- Molecule type: Small molecule
- Molecular weight: 479.99
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.18
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 270; units nM; pChEMBL 6.57

## Query Molecule B
- Canonical SMILES: O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4cccc5ccccc45)CC3)cc2)CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1082370
- Molecule type: Small molecule
- Molecular weight: 494.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: 4.05
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells after 96 hrs by Cell-Titer Blue assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(F)cc1Nc1ncc2cc(C#N)c(=O)n(C3CCCC3)c2n1
- Properties:
- ChEMBL ID: CHEMBL3115852
- Molecule type: Small molecule
- Molecular weight: 379.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 92.83
- LogP: 3.67
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: COc1ccc(CS(=O)(=O)c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n(C3CCCC3)c2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL3115668
- Molecule type: Small molecule
- Molecular weight: 604.73
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 129.89
- LogP: 4.09
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)N(C)C(=O)C21CCN(CC2CCCCCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL381429
- Molecule type: Small molecule
- Molecular weight: 370.54
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1610; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: Cc1cccc2c1C1(CCN(CC3CCCCCCC3)CC1)C(=O)N2C
- Properties:
- ChEMBL ID: CHEMBL437505
- Molecule type: Small molecule
- Molecular weight: 354.54
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 23.55
- LogP: 4.67
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human THLE3 cells assessed as reduction in cell viability after 48 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: THLE3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4C(F)(F)F)ccc3o2)cc1)c1ccccc1C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3899371
- Molecule type: Small molecule
- Molecular weight: 641.57
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.37
- LogP: 7.13
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50000; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4cccc5ccccc45)ccc3o2)cc1)c1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3934460
- Molecule type: Small molecule
- Molecular weight: 605.7
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.37
- LogP: 7.4
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticoagulant activity in recombinant tissue factor and procoagulant phospholipids-stimulated human citrated plasma assessed as increase in time required to generate first traces of thrombin at 2 to 10 uM by fluorometry based calibrated automated thrombography
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Plasma
- Target type: TISSUE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1CCC(C(=O)Nc2c(OCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
- Properties:
- ChEMBL ID: CHEMBL3343301
- Molecule type: Small molecule
- Molecular weight: 696.22
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 176.21
- LogP: 3.28
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.16

## 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: CC(C)N1CCC(C(=O)Nc2ccccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
- Properties:
- ChEMBL ID: CHEMBL3343299
- Molecule type: Small molecule
- Molecular weight: 460
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 67.6
- LogP: 5.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of elastase production
- Assay organism: Pseudomonas aeruginosa
- Target name: Transcriptional activator protein LasR
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL1449381
- Molecule type: Small molecule
- Molecular weight: 440.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 148.37
- LogP: 2.65
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60000; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
- Properties:
- ChEMBL ID: CHEMBL437
- Preferred name: SULFATHIAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.32
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 85.08
- LogP: 1.53
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Brc1cccc2cc3c(nc12)-c1nc2ccccc2n1C3
- Properties:
- ChEMBL ID: CHEMBL4205189
- Molecule type: Small molecule
- Molecular weight: 336.19
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 4.38
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15300; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: Cc1cccc2cc3c(nc12)-c1nc2ccccc2n1C3
- Properties:
- ChEMBL ID: CHEMBL4212193
- Molecule type: Small molecule
- Molecular weight: 271.32
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.71
- LogP: 3.92
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
- Assay organism: Homo sapiens
- Target name: Phospholipase D1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1
- Properties:
- ChEMBL ID: CHEMBL492797
- Molecule type: Small molecule
- Molecular weight: 414.51
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 3.55
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1213098
- Molecule type: Small molecule
- Molecular weight: 394.48
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.36
- LogP: 2.41
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.82