jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at PPARgamma expressed in human HCA7 cells assessed as induction of peroxisome proliferator response element after 12 hrs by luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: HCA7
- Target name: Peroxisome proliferator-activated receptor gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)Oc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL456531
- Molecule type: Small molecule
- Molecular weight: 352.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 5.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1900; units nM; pChEMBL 5.72

## Query Molecule B
- Canonical SMILES: C#Cc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL456529
- Molecule type: Small molecule
- Molecular weight: 304.32
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 4.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against human immunodeficiency virus (HIV) protease
- Target name: Human immunodeficiency virus type 1 protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL302958
- Molecule type: Small molecule
- Molecular weight: 823.99
- Heavy atoms: 60
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 8
- TPSA: 219.85
- LogP: 2.21
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.09

## 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: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL70388
- Molecule type: Small molecule
- Molecular weight: 784.95
- Heavy atoms: 57
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 204.06
- LogP: 1.73
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of calcineurin-mediated NFAT activation in human Jurkat cells measured after 45 min of irradiation with 740 nm light by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Protein phosphatase 3 catalytic subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(N=Nc3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL1213211
- Molecule type: Small molecule
- Molecular weight: 1455.9
- Heavy atoms: 104
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 16
- TPSA: 341.85
- LogP: 6.32
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49; units nM; pChEMBL 7.31

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](COCC(=O)Nc2ccc(N=Nc3ccc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL1213210
- Molecule type: Small molecule
- Molecular weight: 1697.21
- Heavy atoms: 120
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 19
- TPSA: 412.08
- LogP: 6.98
- Rotatable bonds: 28
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: ED50
- Label type: binary
- Binary semantics: activity
- Assay description: Ability to inhibit seizures induced by mercaptopropionic acid in mice administered per orally; i = inactive
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCc1cc(O)c2c(c1)OC(C)(C)C[C@H]2NCC(C)O
- Properties:
- ChEMBL ID: CHEMBL94916
- Molecule type: Small molecule
- Molecular weight: 307.43
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 61.72
- LogP: 3.31
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.75

## 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 ED50; units mg.kg-1; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCCCc1cc(O)c2c(c1)SC(C)(C)C/C2=N\CCO
- Properties:
- ChEMBL ID: CHEMBL98019
- Molecule type: Small molecule
- Molecular weight: 321.49
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.82
- LogP: 4.18
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bacterial VIM-2 (27 to 266 residues) expressed in Escherichia coli Transetta (DE3) using FC-5 as substrate preincubated with enzyme for 10 mins followed by substrate addition in presence of 1 uM Zn2+ by fluorescence based analysis
- Assay organism: Bacteria
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc2ccc(Cn3ccnc3C(=O)O)cc2s1
- Properties:
- ChEMBL ID: CHEMBL5206719
- Molecular weight: 274.31
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.03
- LogP: 1.82
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14; units nM; pChEMBL 7.85

## Query Molecule B
- Canonical SMILES: O=C(O)c1nccn1Cc1cc(Br)cc(Br)c1
- Properties:
- ChEMBL ID: CHEMBL5194325
- Molecular weight: 360
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Aspergillus fumigatus
- Target type: ORGANISM
- Target organism: Aspergillus fumigatus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C2\SC(=S)NC2=O)cc(OC)c1OCC(O)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL1818493
- Molecule type: Small molecule
- Molecular weight: 534.57
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 107.73
- LogP: 3.03
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.32

## 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: Cc1ccc(C2Sc3ccccc3N=C3c4ccccc4C(c4ccccc4)C32)cc1
- Properties:
- ChEMBL ID: CHEMBL2203782
- Molecule type: Small molecule
- Molecular weight: 417.58
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.36
- LogP: 7.72
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antitumor activity against NSCL A549/ATCC tumor cell lines
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC(C)[C@@H](O)/C=C/C=C\C(=O)O[C@@H]1CC2O[C@@H]3C=C(C)CC[C@]3(COC(=O)/C=C(\C)CCO)[C@]1(C)[C@]21CO1
- Properties:
- ChEMBL ID: CHEMBL335603
- Preferred name: 13`-ACETYLTRICHOVERRIN B
- Molecule type: Small molecule
- Molecular weight: 574.67
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 141.12
- LogP: 2.87
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9770; units nM; pChEMBL 5.01

## Query Molecule B
- Canonical SMILES: CC1=C[C@H]2OC3C[C@@H](OC(=O)/C=C\C=C\[C@H](O)[C@@H](C)O)[C@](C)([C@@]2(COC(=O)/C=C(\C)CCO)CC1)[C@]31CO1
- Properties:
- ChEMBL ID: CHEMBL136186
- Preferred name: TRICHOVERRIN B
- Molecule type: Small molecule
- Molecular weight: 532.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 135.05
- LogP: 2.3
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 5.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MDCK
- Target name: Multidrug resistance-associated protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL260505
- Molecule type: Small molecule
- Molecular weight: 375.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 4.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9300; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3OC)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL4288620
- Molecule type: Small molecule
- Molecular weight: 405.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 51.16
- LogP: 4.64
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Heart
- Target type: TISSUE
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(O)c(C)c1OC[C@@H](C)N
- Properties:
- ChEMBL ID: CHEMBL2401841
- Molecule type: Small molecule
- Molecular weight: 195.26
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.48
- LogP: 1.74
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 560; units nM; pChEMBL 6.25

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL23
- Preferred name: DILTIAZEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 7.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7/ADR cells after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: NCI/ADR-RES
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
- Properties:
- ChEMBL ID: CHEMBL96172
- Preferred name: EPOTHILONE D
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 491.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.72
- LogP: 5.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.43

## 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: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)CC1
- Properties:
- ChEMBL ID: CHEMBL2425899
- Molecule type: Small molecule
- Molecular weight: 505.72
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.72
- LogP: 5.51
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Evaluated for the ovulation effects in the rat by administering the drug at the doses (1000 ug); 0/4
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)C(C)(C)OC(C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2371498
- Molecule type: Unknown
- Molecular weight: 1387.99
- Heavy atoms: 99
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 457.06
- LogP: 1.07
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.02

## 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(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2371549
- Molecule type: Protein
- Molecular weight: 1472.11
- Heavy atoms: 106
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 14
- TPSA: 433.51
- LogP: 2.82
- Rotatable bonds: 26
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Human cytomegalovirus AD169 expressed in HEL cells assessed as reduction in plaque formation incubated for 7 days by Giemsa stain based microscopy
- Assay organism: Human betaherpesvirus 5
- Assay cell type: HEL
- Target name: Human betaherpesvirus 5
- Target type: ORGANISM
- Target organism: Human betaherpesvirus 5

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL182
- Preferred name: GANCICLOVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 255.23
- Heavy atoms: 18
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 139.28
- LogP: -1.97
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 6120; units nM; pChEMBL 5.21

## Query Molecule B
- Canonical SMILES: COc1nc(OC)c2c(ccn2C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL3628226
- Molecule type: Small molecule
- Molecular weight: 499.52
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 93.93
- LogP: 4.53
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against matrix metalloprotease-3 (MMP3)
- Target name: Stromelysin-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3S2(=O)=O)CC[C@@H]1Sc1ccc(-c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL126711
- Molecule type: Small molecule
- Molecular weight: 528.05
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 91.75
- LogP: 5.42
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 474; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H]1[C@H](CN2C(=O)c3ccccc3C2=O)CC[C@@H]1SCCc1ccc(-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL123503
- Molecule type: Small molecule
- Molecular weight: 503.6
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.68
- LogP: 5.54
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human HepG2 cells at >2 uM
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(CC)(c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)c1ccc(OC(C)C(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL4074565
- Molecule type: Small molecule
- Molecular weight: 499.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 7.19
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.24

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

## Query Molecule B
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1COc1ccc(Cc2ccc(OC(C)C(=O)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4100336
- Molecule type: Small molecule
- Molecular weight: 443.5
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.79
- LogP: 5.67
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human MCF7 cells incubated for 72 hrs by WST1 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: CCCCCCCC/N=c1\nc(N)c2ncn(Cc3ccc(OC)cc3)c2c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3797862
- Molecule type: Small molecule
- Molecular weight: 409.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 117.23
- LogP: 3.31
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3800; units nM; pChEMBL 5.42

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCCC/N=c1\nc(N)c2ncn(Cc3ccccc3)c2c(N)n1
- Properties:
- ChEMBL ID: CHEMBL3798099
- Molecule type: Small molecule
- Molecular weight: 519.78
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 108
- LogP: 7.2
- Rotatable bonds: 19
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5.08