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: Compound was tested in vitro for its Tachykinin receptor 1 affinity by the displacement of [125I]Bolton-Hunter substance p from human IM-9 cells
- Assay cell type: IM-9
- Target name: Substance-P receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C[N+]12CCC(CC1)[C@H](NCc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1.[Br-]
- Properties:
- ChEMBL ID: CHEMBL278455
- Molecule type: Small molecule
- Molecular weight: 579.58
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.56
- LogP: 2.16
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.49
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 32.7; units nM; pChEMBL 7.49

## Query Molecule B
- Canonical SMILES: COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL16192
- Preferred name: CP-96345
- Molecule type: Small molecule
- Molecular weight: 412.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 24.5
- LogP: 5.08
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 9.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human SIP4 receptor by [35S]GTPgammaS binding assay
- Assay organism: Homo sapiens
- Target name: Sphingosine 1-phosphate receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nn(C(=O)/C=C/c2cccnc2)c2c1[C@H]1[C@@H](C2)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL590384
- Molecule type: Small molecule
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 3.24
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1nn(C(=O)/C=C/c2cccc3[nH]ccc23)c2c1[C@H]1[C@@H](C2)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL601062
- Molecule type: Small molecule
- Molecular weight: 331.42
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 50.68
- LogP: 4.32
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of endoplasmic reticulum Alpha-Glucosidase II in rat liver
- Assay organism: Rattus norvegicus
- Assay tissue: Liver
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
- Properties:
- ChEMBL ID: CHEMBL1029
- Preferred name: MIGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 219.28
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.16
- LogP: -1.45
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## 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 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL307429
- Preferred name: DUVOGLUSTAT
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 163.17
- Heavy atoms: 11
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 92.95
- LogP: -2.97
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in albino Carworth Farms No.1 mouse assessed as protection against maximal electroshock-induced seizures at 100 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(O)CNC(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3740893
- Molecule type: Small molecule
- Molecular weight: 219.28
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.59
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.74

## 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(NC(=O)/C=C/c1ccccc1)C(=O)NCN1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL3741799
- Molecule type: Small molecule
- Molecular weight: 315.42
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.44
- LogP: 1.76
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against V79 cells in hypoxic condition after 24 hrs by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: V79
- Target name: V79
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: C[N+](C)([O-])CCN1C(=O)c2cccc3c2c(cc2c4ccccc4sc32)C1=O
- Properties:
- ChEMBL ID: CHEMBL233251
- Molecule type: Small molecule
- Molecular weight: 390.46
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 4.38
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.3

## 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 15000; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL428676
- Preferred name: AMONAFIDE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 283.33
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 66.64
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse EAC cells after 2 hrs by trypan blue exclusion assay
- Assay organism: Mus musculus
- Assay cell type: Ehrlich
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(CCCC2)C1/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1171361
- Molecule type: Small molecule
- Molecular weight: 432.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 113.21
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23100; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of p110delta in HMEC assessed as reduction in S6RP phosphorylation at Ser-235/236 residue at 10 nM after 1 hr by Western blot analysis
- 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: Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)N4CCC(O)CC4)c3)nc1N2C
- Properties:
- ChEMBL ID: CHEMBL3959351
- Molecule type: Small molecule
- Molecular weight: 508.6
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 118.97
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.55

## 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: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2216870
- Preferred name: IDELALISIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 415.43
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 101.38
- LogP: 3.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.13

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

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)N1C(=O)[C@@H](Cc2ccccc2)[C@H]1Oc1ccc(N2CCN(C)CC2)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1631751
- Molecule type: Small molecule
- Molecular weight: 498.63
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 65.12
- LogP: 4.32
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.46; units nM; pChEMBL 9.34

## Query Molecule B
- Canonical SMILES: CCOc1ccccc1C[C@@H]1C(=O)N(C(=O)NC(c2ccccc2)c2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1631756
- Molecule type: Small molecule
- Molecular weight: 550.61
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.17
- LogP: 5.69
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia coli BL21/DE3 assessed as inhibition of actin fiber growth pre-incubated for 30 mins before polymerized actin addition and followed by Alexa fluro 488 phalloidin addition and measured after 1 hr under dark condition
- Assay organism: Homo sapiens
- Target name: Fascin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c2cnn(CCO)c2ncn1Cc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4549117
- Molecule type: Unknown
- Molecular weight: 304.74
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.94
- LogP: 1.29
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: O=c1c2cnn(C3CCS(=O)(=O)C3)c2ncn1Cc1ccc(Cl)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4440859
- Molecule type: Unknown
- Molecular weight: 413.29
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 86.85
- LogP: 2.31
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 6.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimalarial activity against multi-drug resistant Plasmodium yoelii nigeriensis infected in swiss mouse model at 96 mg/kg, IM administered for 4 days and measured within 6 to 8 days
- Assay organism: Plasmodium yoelii nigeriensis
- Target name: Plasmodium yoelii nigeriensis
- Target type: ORGANISM
- Target organism: Plasmodium yoelii nigeriensis

## Reference Molecule A
- Canonical SMILES: C=C(c1ccc(OC(C)(C)CO)cc1)C1COC2(CCC(=O)CC2)OO1
- Properties:
- ChEMBL ID: CHEMBL5597433
- Molecular weight: 362.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 3.04
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.81

## 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: C=C(c1ccc(OC(C)(C)CO)cc1)C1COC2(CCC(Nc3ccc(Br)cc3)CC2)OO1
- Properties:
- ChEMBL ID: CHEMBL5596373
- Molecular weight: 518.45
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 69.18
- LogP: 5.71
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human CCT5 incubated for 45 mins by Kinobead based pull down assay
- Assay organism: Homo sapiens
- Target name: T-complex protein 1 subunit epsilon
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.22; units nM; pChEMBL 9.67

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against Carnation ringspot virus infected compound-treated sap in Saponaria vaccaria at 0.5% incubated for 60 secs prior to inoculation measured after 6 weeks in green house conditions by non-isotopic molecular hybridisation assay
- Assay organism: Carnation ringspot virus
- Target name: Carnation ringspot virus
- Target type: ORGANISM
- Target organism: Carnation ringspot virus

## Reference Molecule A
- Canonical SMILES: [Na+].[O-]Cl
- Properties:
- ChEMBL ID: CHEMBL1334078
- Preferred name: SODIUM HYPOCHLORITE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 74.44
- Heavy atoms: 3
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 23.06
- LogP: -3.5
- Rotatable bonds: 0
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- 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: [Na+].[OH-]
- Properties:
- ChEMBL ID: CHEMBL2105794
- Preferred name: SODIUM HYDROXIDE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 40
- Heavy atoms: 2
- Hydrogen bond acceptors: 1
- TPSA: 30
- LogP: -3.17
- Ring count: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.26

## 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: Cytotoxicity against human Bel7402 cells assessed as inhibition of cell growth after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]5(C)C6CC[C@@]7(C(=O)NCC(=O)NCC(=O)O)CCC(C)(C)C[C@H]7C6=CC[C@H]45)[C@]3(C)CO)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3425532
- Molecule type: Small molecule
- Molecular weight: 1013.19
- Heavy atoms: 71
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 18
- TPSA: 332.95
- LogP: -0.81
- Rotatable bonds: 13
- Ring count: 8
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30100; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]5(C)C6CC[C@@]7(C(=O)Nc8ccc(C(=O)O)cc8)CCC(C)(C)C[C@H]7C6=CC[C@H]45)[C@]3(C)CO)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3427606
- Molecule type: Small molecule
- Molecular weight: 1018.2
- Heavy atoms: 72
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 17
- TPSA: 303.85
- LogP: 2.21
- Rotatable bonds: 11
- Ring count: 9
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Enterococcus faecalis ATCC 29212 incubated for 24 hrs by agar well diffusion assay
- Assay organism: Enterococcus faecalis
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)OC2(C(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4582711
- Molecule type: Unknown
- Molecular weight: 382.42
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 4.4
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)C(O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4572642
- Molecule type: Unknown
- Molecular weight: 398.42
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 118.77
- LogP: 3.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of OATP1B3 haplotype 1 (unknown origin) expressed in CHO cells assessed as reduction of [3H]dehydroepiandrosterone sulfate at 50 uM after 5 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL1935384
- Molecule type: Small molecule
- Molecular weight: 359.33
- Heavy atoms: 26
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 146.38
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.43

## 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(Oc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL1935383
- Molecule type: Small molecule
- Molecular weight: 454.34
- Heavy atoms: 33
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 198.12
- LogP: 2.62
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1