jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Stabilization of mode-1 phosphopeptide FAM-KRSHpSVP binding to recombinant 14-3-3 zeta (unknown origin) measured by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COC[C@H]1CC[C@@H]2/C1=C\[C@@]1(C)CCC([C@H](C)CNC(C)=O)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
- Properties:
- ChEMBL ID: CHEMBL5220627
- Molecular weight: 593.76
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 135.94
- LogP: 2.45
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 110; units nM; pChEMBL 6.96

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C(C(C)C)C[C@H](OCc4ccccc4N=[N+]=[N-])[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5219992
- Molecular weight: 711.9
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 175.83
- LogP: 5.66
- Rotatable bonds: 13
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Dolichyl-phosphate-mannose--protein mannosyltransferase 1
- Target type: SINGLE PROTEIN
- Target organism: Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)

## Reference Molecule A
- Canonical SMILES: COc1ccc(COc2ccc(/C=C3\SC(=S)N(CC(=O)O)C3=O)cc2OCc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL182806
- Molecule type: Small molecule
- Molecular weight: 521.62
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 85.3
- LogP: 5.14
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3400; units nM; pChEMBL 5.47

## Query Molecule B
- Canonical SMILES: O=C(O)CN1C(=O)/C(=C/c2ccc(OCc3cccc(C(F)(F)F)c3)c(OCc3ccccc3)c2)SC1=S
- Properties:
- ChEMBL ID: CHEMBL442034
- Molecule type: Small molecule
- Molecular weight: 559.59
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.07
- LogP: 6.15
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]estradiol from human recombinant ERalpha by liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Estrogen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CNC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)cc1
- Properties:
- ChEMBL ID: CHEMBL577623
- Molecule type: Small molecule
- Molecular weight: 1518.52
- Heavy atoms: 106
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 37
- TPSA: 586.31
- LogP: -10.09
- Rotatable bonds: 10
- Ring count: 26
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.1

## 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@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#Cc1ccc(CNC[C@H]2O[C@@H]3O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@H]3O)O[C@@H]9CNCc2ccc(C#C[C@]3(O)CC[C@H]9[C@@H]%10CCc%11cc(O)ccc%11[C@H]%10CC[C@@]93C)cc2)O[C@@H]8CNCc2ccc(C#C[C@]3(O)CC[C@H]8[C@@H]9CCc%10cc(O)ccc%10[C@H]9CC[C@@]83C)cc2)O[C@@H]7CNCc2ccc(C#C[C@]3(O)CC[C@H]7[C@@H]8CCc9cc(O)ccc9[C@H]8CC[C@@]73C)cc2)O[C@@H]6CNCc2ccc(C#C[C@]3(O)CC[C@H]6[C@@H]7CCc8cc(O)ccc8[C@H]7CC[C@@]63C)cc2)O[C@@H]5CNCc2ccc(C#C[C@]3(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]53C)cc2)O[C@@H]4CNCc2ccc(C#C[C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL604989
- Molecule type: Small molecule
- Molecular weight: 3819.73
- Heavy atoms: 280
- Hydrogen bond donors: 35
- Hydrogen bond acceptors: 49
- TPSA: 779.87
- LogP: 20.76
- Rotatable bonds: 28
- Ring count: 56
- Aromatic rings: 14
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cathepsin K
- Assay organism: Homo sapiens
- Target name: Cathepsin K
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL281540
- Molecule type: Small molecule
- Molecular weight: 582.7
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 151.93
- LogP: 3.47
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL404801
- Molecule type: Small molecule
- Molecular weight: 608.74
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 151.93
- LogP: 4
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
- Assay organism: Homo sapiens
- Assay cell type: Huh-7
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL517015
- Molecule type: Small molecule
- Molecular weight: 398.4
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 6.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1810; units nM; pChEMBL 5.74

## Query Molecule B
- Canonical SMILES: Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL515852
- Molecule type: Small molecule
- Molecular weight: 388.34
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 6.05
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI-H460 cells at 100 uM
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(=O)CCC)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL478567
- Preferred name: BRIARELLIN D
- Molecule type: Small molecule
- Molecular weight: 420.55
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 3.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.56

## 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=C1CC2OC3[C@H]4C(CC[C@@](C)(OC(C)=O)[C@@H]24)[C@@H](C)C(=O)O[C@@]3(C)CC[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL478946
- Preferred name: BRIARELLIN K
- Molecule type: Small molecule
- Molecular weight: 392.49
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 2.77
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-2
- Assay organism: Human immunodeficiency virus 2
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
- Properties:
- ChEMBL ID: CHEMBL1789941
- Preferred name: RUXOLITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 83.18
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## 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: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL221959
- Preferred name: TOFACITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 88.91
- LogP: 1.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.93

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human ARPE19 cells at 30 to 300 uM measured after 48 hrs under normoxia condition in presence of CoCl2 by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: ARPE-19
- Target name: ARPE-19
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OCCNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL4550339
- Molecule type: Unknown
- Molecular weight: 479.94
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 135.87
- LogP: 1.76
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.46

## 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: NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4462700
- Molecule type: Unknown
- Molecular weight: 502
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 127.39
- LogP: 2.48
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Wistar rat assessed as mortality at up to 1000 mg/kg, po after 24 hrs
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)C(CC(=O)NC1CCCCC1)CC2
- Properties:
- ChEMBL ID: CHEMBL511698
- Molecule type: Small molecule
- Molecular weight: 317.43
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.9

## 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: CCCCCCNC(=O)CC1CCc2cc(OC)c(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL512397
- Molecule type: Small molecule
- Molecular weight: 319.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 3.82
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of PFCDPK1(P.falciparum)
- Assay organism: Plasmodium falciparum
- Target name: Calcium-dependent protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(NS(C)(=O)=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL4578164
- Preferred name: MRL-CB1-NC
- Molecule type: Unknown
- Molecular weight: 550.85
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.13
- LogP: 5.8
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- 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 % Control; relation =; value 99; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNCc1ccccc1-c1csc([C@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4520788
- Preferred name: BAY-294
- Molecule type: Unknown
- Molecular weight: 448.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 68.3
- LogP: 5.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human K562 cells after 48 hrs by trypan blue dye exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)c2[nH]c3ccccc3c2NC(=O)CI)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3747015
- Molecule type: Small molecule
- Molecular weight: 494.29
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.65
- LogP: 3.8
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: O=C(CI)Nc1c(C(=O)c2ccccc2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3745749
- Molecule type: Small molecule
- Molecular weight: 405.19
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.31
- LogP: 4.04
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of mouse liver HDAC by fluorescence assay
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL2375883
- Molecule type: Small molecule
- Molecular weight: 326.44
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 61.36
- LogP: 3.26
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: O=C(/C=C/c1ccc(CNC23CC4CC(CC(CO)(C4)C2)C3)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL2375887
- Molecule type: Small molecule
- Molecular weight: 356.47
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 81.59
- LogP: 2.63
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV by replicon assay
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N(C)NS(C)(=O)=O)nc(N)nc32)[C@](C)(O)[C@@H]1O)Oc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL242236
- Molecule type: Small molecule
- Molecular weight: 644.6
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 242.58
- LogP: -0.33
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.1

## 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 EC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: COC(=O)CNP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N(C)NS(C)(=O)=O)ncnc32)[C@](C)(O)[C@@H]1O)Oc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL439396
- Molecule type: Small molecule
- Molecular weight: 650.01
- Heavy atoms: 42
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 216.56
- LogP: 0.36
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competitive inhibition of almond beta-glucosidase using o-orp-nitrophenyl-glycopyranoside as substrate by Lineweaver-Burk plot method
- Assay organism: Prunus dulcis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=[Se])NCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
- Properties:
- ChEMBL ID: CHEMBL3892394
- Molecule type: Small molecule
- Molecular weight: 460.43
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 117.45
- LogP: -1.12
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5500; units nM; pChEMBL 5.26

## Query Molecule B
- Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCNC(=[Se])Nc1ccc(Br)cc1
- Properties:
- ChEMBL ID: CHEMBL3894489
- Molecule type: Small molecule
- Molecular weight: 509.3
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 108.22
- LogP: -0.36
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against TMC120-resistant HIV1 harboring RT 100I, 138G mutant infected in human MT4 cells assessed as inhibition of virus-induced cytopathogenicity after 4 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1c(C(C)c2c(F)cccc2F)nc(N(C)C)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL240386
- Molecule type: Small molecule
- Molecular weight: 293.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.99
- LogP: 2.57
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.95

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CCc1c(C(F)c2cc(C)cc(C)c2)n(COCc2ccc(C#CCO)cc2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL3298051
- Molecule type: Small molecule
- Molecular weight: 450.51
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.32
- LogP: 3.29
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 8