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
- 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: CN1CCCN(c2nc(-c3cccc4ccccc34)cc3ccccc23)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL543205
- Molecule type: Small molecule
- Molecular weight: 403.96
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 5.62
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.43

## 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 3640; units nM; pChEMBL 5.44

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(N3CCCN(C)CC3)nc(-c3ccccc3C)cc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL544852
- Molecule type: Small molecule
- Molecular weight: 381.95
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 5.08
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 6.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/human p85alpha expressed in Sf9 insect cells using PIP2 as substrate by kinase-glo assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: PI3-kinase p110-alpha/p85-alpha
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ncc(-c2cc(OCC3CCN(C)CC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4561621
- Molecule type: Unknown
- Molecular weight: 569.63
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 106.54
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.6; units nM; pChEMBL 8.8

## Query Molecule B
- Canonical SMILES: COc1ncc(-c2cc(OC3CCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL4538966
- Molecule type: Unknown
- Molecular weight: 512.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.3
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells incubated for 72 hrs by CCK-8 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: Cc1cnc(Nc2ccc(OCCCCCCC(=O)NO)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5424724
- Molecular weight: 638.71
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 154.57
- LogP: 6.2
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8720; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: Cc1cnc(Nc2ccc(OCCCCCC(=O)NO)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL5418300
- Molecular weight: 624.69
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 154.57
- LogP: 5.81
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibiofilm activity against Staphylococcus epidermidis ATCC 35984 assessed as inhibition of 24 hrs pre-established biofilm formation at 0.06 umol/well after 20 hrs by safranin staining-based method
- Assay organism: Staphylococcus epidermidis
- Target name: Staphylococcus epidermidis
- Target type: ORGANISM
- Target organism: Staphylococcus epidermidis

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21
- Properties:
- ChEMBL ID: CHEMBL400178
- Molecule type: Small molecule
- Molecular weight: 316.44
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 5.45
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.71

## 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: N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL790
- Preferred name: CHLORHEXIDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 505.46
- Heavy atoms: 34
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 4
- TPSA: 167.58
- LogP: 4.18
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
- Target name: Corticosteroid-binding globulin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
- Properties:
- ChEMBL ID: CHEMBL284253
- Molecule type: Small molecule
- Molecular weight: 328.45
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 3.9
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 165.96; units nM; pChEMBL 6.78

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL85799
- Preferred name: ETIOCHOLANOLONE
- Molecule type: Small molecule
- Molecular weight: 290.45
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 37.3
- LogP: 3.96
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat TASK3 expressed in (FRT) epithelial cells by chamber based electrophysiology assay
- Assay organism: Rattus norvegicus
- Target name: Potassium channel subfamily K member 9
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1
- Properties:
- ChEMBL ID: CHEMBL2324344
- Molecule type: Small molecule
- Molecular weight: 468.6
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 66.4
- LogP: 4.93
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL148342
- Molecule type: Small molecule
- Molecular weight: 500.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 5.43
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged MYLK (unknown origin) (1428 to 1771 residues) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Myosin light chain kinase, smooth muscle
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 298; units nM; pChEMBL 6.53

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4465866
- Molecule type: Unknown
- Molecular weight: 901.82
- Heavy atoms: 66
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.18
- LogP: 6.39
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against mouse L1210 cells after 48 hrs by XTT assay
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
- Properties:
- ChEMBL ID: CHEMBL238071
- Preferred name: VINDESINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 753.94
- Heavy atoms: 55
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 164.82
- LogP: 2.73
- Rotatable bonds: 6
- Ring count: 9
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COc1ccc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL455138
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.37
- LogP: 4.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MK2 (unknown origin) incubated for 30 mins by MK2 IMAP assay
- Assay organism: Homo sapiens
- Target name: MAP kinase-activated protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccc(-c2ccc(-c3nc4ccccc4n3-c3ccc(N4CCNCC4)cc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3314146
- Molecule type: Small molecule
- Molecular weight: 454.96
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.23
- LogP: 6.02
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95.4; units nM; pChEMBL 7.02

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3-c3cncnc3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3314152
- Molecule type: Small molecule
- Molecular weight: 473.54
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 95.8
- LogP: 4.54
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human 15-LOX-2 expressed in HEK293T cells assessed as a reduction in 15-HETE production using arachidonic acid as substrate incubated for 20 mins
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Polyunsaturated fatty acid lipoxygenase ALOX15B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(CSc2nccn2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1390514
- Molecule type: Small molecule
- Molecular weight: 334.37
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 17.82
- LogP: 5.18
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 750; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: Cc1ccc(CSc2ncn(-c3ccccc3)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL1452107
- Molecule type: Small molecule
- Molecular weight: 281.38
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.71
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BT474 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: c1cnc2ccc(Nc3ncnc4ccc(-c5cnn(C6CCNCC6)c5)cc34)cc2c1
- Properties:
- ChEMBL ID: CHEMBL3827349
- Molecule type: Small molecule
- Molecular weight: 421.51
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 80.55
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12850; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: CC(Oc1ncnc2ccc(-c3cnn(C)c3)cc12)c1c(Cl)ccc(F)c1Cl
- Properties:
- ChEMBL ID: CHEMBL3827029
- Molecule type: Small molecule
- Molecular weight: 417.27
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.83
- LogP: 5.62
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of NF-kappaB in RSV-infected human A549 cells assessed as reduction in IRF3 nuclear translocation at 10 uM measured upto 15 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Nuclear factor NF-kappa-B complex
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(Nc2ccc(NC(=O)c3cc(Cl)ccc3O)c(Cl)c2)CCCCC1
- Properties:
- ChEMBL ID: CHEMBL4866290
- Molecule type: Unknown
- Molecular weight: 393.31
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 6.09
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.59

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(NCc2ccco2)cc1Cl)c1cc(Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4869884
- Molecule type: Unknown
- Molecular weight: 377.23
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 74.5
- LogP: 5.16
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MIAPaCa2 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C1c2c3c(cc(O)c2[C@H](O)[C@H](O)[C@@H]1Cl)-c1ccc(O)c2c(O)ccc-3c12
- Properties:
- ChEMBL ID: CHEMBL3358088
- Molecule type: Small molecule
- Molecular weight: 384.77
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 118.22
- LogP: 2.8
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- 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: O=C1c2c3c(cc(O)c2[C@H](O)[C@@H]2O[C@H]12)-c1ccc(O)c2c(O)ccc-3c12
- Properties:
- ChEMBL ID: CHEMBL3358089
- Molecule type: Small molecule
- Molecular weight: 348.31
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 110.52
- LogP: 2.6
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of RPA2 in human A-375 cells assessed as downregulation of RPA2 gene at 1 uM incubated for 6 hrs measured by qPCR analysis
- Assay organism: Homo sapiens
- Assay cell type: A-375
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12
- Properties:
- ChEMBL ID: CHEMBL3289398
- Molecule type: Small molecule
- Molecular weight: 360.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.71
- LogP: 2.29
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.57

## 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: O=C(NCCN1CCCC1)c1cccn2c(=O)c3ccc4ccccc4c3nc12
- Properties:
- ChEMBL ID: CHEMBL5091818
- Molecule type: Unknown
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.71
- LogP: 2.83
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human skin fibroblast assessed as effect on cell growth at 0.1 to 25 uM after 24 to 48 hrs by Hoechst 3342 staining-based imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: Fibroblast
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CO)OC(O)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL600078
- Molecule type: Small molecule
- Molecular weight: 990.86
- Heavy atoms: 67
- Hydrogen bond donors: 20
- Hydrogen bond acceptors: 31
- TPSA: 506.13
- LogP: -14.1
- Rotatable bonds: 16
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CO)OC(O)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL591669
- Molecule type: Small molecule
- Molecular weight: 828.72
- Heavy atoms: 56
- Hydrogen bond donors: 17
- Hydrogen bond acceptors: 26
- TPSA: 426.98
- LogP: -11.92
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0