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 U87MG cells assessed as reduction in cell viability by WST1 assay
- Assay organism: Homo sapiens
- Assay cell type: U-87MG ATCC
- Target name: U-87 MG
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL458997
- Molecule type: Small molecule
- Molecular weight: 468.95
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 100.64
- LogP: 3.82
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2cc(C)c(Cl)cc2OC)nnc1Cl
- Properties:
- ChEMBL ID: CHEMBL4092812
- Molecule type: Small molecule
- Molecular weight: 433.3
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 101.06
- LogP: 4.34
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum INDO assessed as growth inhibition by SYBER green 1 dye based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(Cl)cc1Cl)C1COC2(CCCCC2)OO1
- Properties:
- ChEMBL ID: CHEMBL5092951
- Molecule type: Unknown
- Molecular weight: 329.22
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 5.01
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17.98; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: C=C(c1ccc(Cl)cc1Cl)C1COC2(OO1)C1CC3CC(C1)CC2C3
- Properties:
- ChEMBL ID: CHEMBL5079715
- Molecule type: Unknown
- Molecular weight: 381.3
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 27.69
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 7.81
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A2780 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1=CC(=O)C(C(C)(C)C)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL2252967
- Molecule type: Small molecule
- Molecular weight: 178.23
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.14
- LogP: 2.06
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.53

## 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 7500; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CC1=C(N)C(=O)C(C(C)C)=CC1=O
- Properties:
- ChEMBL ID: CHEMBL2381864
- Molecule type: Small molecule
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 60.16
- LogP: 0.95
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Secreted aspartic protease 3
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
- Properties:
- ChEMBL ID: CHEMBL163
- Preferred name: RITONAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 720.96
- Heavy atoms: 50
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 145.78
- LogP: 5.91
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## 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)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL296588
- Preferred name: PEPSTATIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 685.9
- Heavy atoms: 48
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 223.26
- LogP: 1.47
- Rotatable bonds: 22
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human IST-MEL1 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: IST-MEL1
- Target name: IST-MEL1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL513909
- Preferred name: BI-2536
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 521.67
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 102.93
- LogP: 3.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44.42; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
- Properties:
- ChEMBL ID: CHEMBL507361
- Preferred name: MIRDAMETINIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 482.2
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.82
- LogP: 2.47
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Pseudomonas aeruginosa
- Assay organism: Pseudomonas aeruginosa
- Target name: Pseudomonas aeruginosa
- Target type: ORGANISM
- Target organism: Pseudomonas aeruginosa

## Reference Molecule A
- Canonical SMILES: COc1cn2c(c(Cc3c4n(cc(OC)c3=O)-c3c(ccnc3CC(C)C)C4=O)c1=O)C(=O)c1ccnc(CC(C)C)c1-2
- Properties:
- ChEMBL ID: CHEMBL403552
- Preferred name: PTEROCELLIN F
- Molecule type: Small molecule
- Molecular weight: 580.64
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 122.38
- LogP: 3.87
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.27

## 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: COc1cn2c(c(-c3c4n(cc(OC)c3=O)-c3c(ccnc3CC(C)C)C4=O)c1=O)C(=O)c1ccnc(CC(C)C)c1-2
- Properties:
- ChEMBL ID: CHEMBL403030
- Preferred name: PTEROCELLIN E
- Molecule type: Small molecule
- Molecular weight: 566.61
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 122.38
- LogP: 3.95
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3cnn(C)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL4097173
- Molecule type: Small molecule
- Molecular weight: 472.46
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 105.02
- LogP: 3.46
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.4; units nM; pChEMBL 9.4

## Query Molecule B
- Canonical SMILES: CC(c1c(F)cc2ncc(-c3cnn(C)c3)cc2c1F)n1nnc2ncc(-c3cnn(CCO)c3)nc21
- Properties:
- ChEMBL ID: CHEMBL4070258
- Molecule type: Small molecule
- Molecular weight: 502.49
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 125.25
- LogP: 2.91
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MRC5 cells assessed as reduction in cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MRC5
- Target name: MRC5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2
- Properties:
- ChEMBL ID: CHEMBL4592358
- Molecule type: Unknown
- Molecular weight: 413.32
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.18
- LogP: 5.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25810; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(C)cc1)CCC2
- Properties:
- ChEMBL ID: CHEMBL4574444
- Molecule type: Unknown
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 70.18
- LogP: 3.98
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: DNA polymerase beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCP(=O)(OCCCC)OP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5566808
- Molecular weight: 659.79
- Heavy atoms: 44
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 151.68
- LogP: 9.24
- Rotatable bonds: 28
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.07

## 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: CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O)OC2=C(C(CC(=O)O)c2ccccc2)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL519545
- Preferred name: MAHUREONE C
- Molecule type: Small molecule
- Molecular weight: 548.72
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.9
- LogP: 7.84
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity was determined against cloned 5-hydroxytryptamine 4D receptor isoform expressed in COS-7 cells
- Assay cell type: COS-7
- Target name: 5-hydroxytryptamine receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N)c(Cl)cc1C(=O)OCCN1CCN(c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL123377
- Molecule type: Small molecule
- Molecular weight: 389.88
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 68.03
- LogP: 2.91
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 32; units nM; pChEMBL 7.5

## Query Molecule B
- Canonical SMILES: Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL33884
- Molecule type: Small molecule
- Molecular weight: 393.51
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.64
- LogP: 1.6
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 10.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against DENV4 MY01-22713 infected in human A549 cells assessed as decrease in envelope protein production after 48 hrs by immunodetection method
- Assay organism: dengue virus type 4
- Assay cell type: A549
- Target name: dengue virus type 4
- Target type: ORGANISM
- Target organism: dengue virus type 4

## Reference Molecule A
- Canonical SMILES: CSc1cccc(N2C(=O)CN(c3ccc(C(F)(F)F)cc3)CC2C(=O)NC2CCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL4069770
- Molecule type: Small molecule
- Molecular weight: 477.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.65
- LogP: 4.71
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=C(NC1CCCC1)C1CN(c2cccc(C(F)(F)F)c2)CC(=O)N1c1cccc(OC(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4069006
- Molecule type: Small molecule
- Molecular weight: 515.45
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 61.88
- LogP: 4.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antifungal activity against Candida albicans by modified NCCLS method
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O[C@]12C=C(c3nccc4c3[nH]c3ccccc34)[C@@H]3CCN(CCCC/C=C\CC1)C[C@@]31C[C@@H]3/C=C\CCCCN3[C@H]12
- Properties:
- ChEMBL ID: CHEMBL403233
- Preferred name: MANZAMINE A
- Molecule type: Small molecule
- Molecular weight: 548.78
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.39
- LogP: 6.86
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3656; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: Oc1cccc2c1[nH]c1c(C3=C[C@@]4(O)CC/C=C\CCCCN5CC[C@@H]3[C@]3(CC6/C=C\CCCCN6[C@H]34)C5)nccc12
- Properties:
- ChEMBL ID: CHEMBL612054
- Molecule type: Small molecule
- Molecular weight: 564.77
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 75.62
- LogP: 6.56
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against cisplatin-resistant human A2780 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCc1cc(/C=N\O)c(O)c(-c2cc(/C=N/O)c(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL558921
- Molecule type: Small molecule
- Molecular weight: 352.39
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 105.64
- LogP: 3.84
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29300; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
- Properties:
- ChEMBL ID: CHEMBL16901
- Preferred name: HONOKIOL
- Molecule type: Small molecule
- Molecular weight: 266.34
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.22
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NDM1 in Escherichia coli BL21 (DE3) using MEPM substrate incubated for 15 mins by UV spectroscopy
- Assay organism: Escherichia coli
- Target name: Beta-lactamase NDM-1
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: S=C([S-])N1CCN(C(=S)[S-])CCN(C(=S)[S-])CC1.[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL4212352
- Molecule type: Small molecule
- Molecular weight: 423.59
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 9.72
- LogP: -8.59
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5624; units nM; pChEMBL 5.25

## Query Molecule B
- Canonical SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL2005280
- Molecule type: Small molecule
- Molecular weight: 303.32
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 121.62
- LogP: -1.84
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human PANC1 cells migration to pipette tip-induced wounds under nutrient-rich medium at 1 uM after 72 hrs by phase-contrast microscopy
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O
- Properties:
- ChEMBL ID: CHEMBL453870
- Preferred name: KAYEASSAMIN B
- Molecule type: Small molecule
- Molecular weight: 442.55
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.97
- LogP: 5.87
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.24

## 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: CCCC(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2c([C@@H](O)CC)cc(=O)oc12
- Properties:
- ChEMBL ID: CHEMBL453869
- Preferred name: KAYEASSAMIN A
- Molecule type: Small molecule
- Molecular weight: 442.55
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 107.97
- LogP: 5.87
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 0