jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to human delta opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Br)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL5426766
- Molecular weight: 600.94
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 97.82
- LogP: 4.42
- Rotatable bonds: 4
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.73; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
- Properties:
- ChEMBL ID: CHEMBL5427274
- Molecular weight: 579.1
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 126.92
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Mixed lineage kinase domain-like protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1ccc2c(c1)N(C)C(=S)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
- Properties:
- ChEMBL ID: CHEMBL5440251
- Molecular weight: 417.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.14
- LogP: 2.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.5

## 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(Cc1cccc(OC(F)(F)F)c1)Nc1cc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL5402170
- Molecular weight: 529.52
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80.32
- LogP: 6.53
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Y infected in mouse peritoneal macrophages assessed as reduction of intracellular parasite level after 4 days
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- Canonical SMILES: C/C(COc1ccccc1)=N\N=C1/NC(=O)CS1
- Properties:
- ChEMBL ID: CHEMBL2180354
- Molecule type: Small molecule
- Molecular weight: 263.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.05
- LogP: 1.66
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19500; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110
- Preferred name: BENZNIDAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 260.25
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 90.06
- LogP: 1.11
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reduction of atrogin-1 mRNA expression in gastrocnemius muscle of C57BL/6 mouse tail suspension model at 2.5 pmol administered in gastrocnemius muscle qd for 10 days by RT-PCR analysis
- Assay organism: Mus musculus
- Assay tissue: Gastrocnemius
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccccc2)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL275638
- Preferred name: FLAVONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 222.24
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 30.21
- LogP: 3.46
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.63

## 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=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant furin by fluorescence plate reader analysis
- Assay organism: Homo sapiens
- Target name: Furin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=N\NC(=N)N)c1cc(NC(=O)CCCCNC(=N)N)cc(/C(C)=N/NC(=N)N)c1
- Properties:
- ChEMBL ID: CHEMBL1644914
- Molecule type: Small molecule
- Molecular weight: 430.52
- Heavy atoms: 31
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 6
- TPSA: 239.52
- LogP: -0.31
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1040; units nM; pChEMBL 5.98

## Query Molecule B
- Canonical SMILES: C/C(=N\NC(=N)N)c1cc(N)cc(/C(C)=N/NC(=N)N)c1
- Properties:
- ChEMBL ID: CHEMBL1191168
- Molecule type: Small molecule
- Molecular weight: 289.35
- Heavy atoms: 21
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 5
- TPSA: 174.54
- LogP: -0.32
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against TNF-alpha-stimulated HEK293 cells at 10 uM treated 24 hrs before TNFalpha challenge measured after 20 to 24 hrs
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2cc(-c3nc4ccccc4c(=O)n3-c3ccccc3)sc2N2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1089123
- Molecule type: Small molecule
- Molecular weight: 543.67
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 81.5
- LogP: 5.02
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.31

## 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: COc1ccccc1-n1c(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(N3CCOCC3)s2)nc2ccccc2c1=O
- Properties:
- ChEMBL ID: CHEMBL1092842
- Molecule type: Small molecule
- Molecular weight: 573.7
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 90.73
- LogP: 5.03
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SKOV3 cells in oxic condition after 4 hrs by sulforhodamine B assay
- 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: CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cccc([N+](=O)[O-])c43)cc2c1
- Properties:
- ChEMBL ID: CHEMBL576271
- Molecule type: Small molecule
- Molecular weight: 537.96
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 134.85
- LogP: 5.06
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: COC(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1)CC3CCl
- Properties:
- ChEMBL ID: CHEMBL576460
- Molecule type: Small molecule
- Molecular weight: 553.96
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 133.23
- LogP: 5.02
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 8.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antileishmanial activity against antimony-resistant Leishmania amazonensis MHOM/BR/1989/BA199 promastigote infected in Swiss mouse peritoneal macrophages after 72 hrs
- Assay organism: Leishmania amazonensis
- Target name: Leishmania amazonensis
- Target type: ORGANISM
- Target organism: Leishmania amazonensis

## Reference Molecule A
- Canonical SMILES: CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL15193
- Preferred name: LAPACHOL
- Molecule type: Small molecule
- Molecular weight: 242.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 3.23
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 63280; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cn(C3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)nn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2023281
- Molecule type: Small molecule
- Molecular weight: 385.42
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 74.08
- LogP: 3.78
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of Echinococcus granulosus in TRPM binding site of PZQ expressed in HEK293 cells assessed as effect in cytosolic Ca2+ level measured for 250 sec by Fuuo-4 NW staining based FLIPR assay
- Assay organism: Echinococcus granulosus
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1
- Properties:
- ChEMBL ID: CHEMBL1235551
- Preferred name: PRAZIQUANTEL, (R)-
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 2.53
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
- Properties:
- ChEMBL ID: CHEMBL976
- Preferred name: PRAZIQUANTEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.41
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 40.62
- LogP: 2.53
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at mouse neuropeptide Y5 receptor
- Assay organism: Mus musculus
- Target name: Neuropeptide Y receptor type 5
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCS(=O)(=O)c1ccc2oc(Nc3ccc(C(F)(F)F)nc3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL1956937
- Molecule type: Small molecule
- Molecular weight: 371.34
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 85.09
- LogP: 3.78
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 795; units nM; pChEMBL 6.1

## Query Molecule B
- Canonical SMILES: CCOc1ccc(Nc2nc3cc(S(=O)(=O)C(C)(C)C)ccc3o2)cc1
- Properties:
- ChEMBL ID: CHEMBL1956927
- Molecule type: Small molecule
- Molecular weight: 374.46
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 81.43
- LogP: 4.54
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HUVEC cells assessed as cell viability after 24 hrs by CellTiter-Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3764877
- Molecule type: Small molecule
- Molecular weight: 2873.53
- Heavy atoms: 203
- Hydrogen bond donors: 39
- Hydrogen bond acceptors: 38
- TPSA: 1095.33
- LogP: -7.43
- Rotatable bonds: 99
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 68000; units nM; pChEMBL 4.17

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL3765106
- Molecule type: Protein
- Molecular weight: 3156.86
- Heavy atoms: 223
- Hydrogen bond donors: 43
- Hydrogen bond acceptors: 42
- TPSA: 1245.5
- LogP: -9.19
- Rotatable bonds: 111
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SK-MES-1 cells assessed as inhibition of cell viability incubated for 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SK-MES-1
- Target name: SK-MES-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL888
- Preferred name: GEMCITABINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 263.2
- Heavy atoms: 18
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.29
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1220; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
- Properties:
- ChEMBL ID: CHEMBL1076257
- Molecule type: Small molecule
- Molecular weight: 245.21
- Heavy atoms: 17
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 110.6
- LogP: -1.39
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI50
- Label type: binary
- Binary semantics: activity
- Target name: HOP-62
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
- Properties:
- ChEMBL ID: CHEMBL19531
- Molecule type: Small molecule
- Molecular weight: 387.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 56.79
- LogP: 3.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.79

## 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 GI50; value 11.89; units nM; comment active

## Query Molecule B
- Canonical SMILES: NC(CO)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL280690
- Molecule type: Small molecule
- Molecular weight: 137.18
- Heavy atoms: 10
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.25
- LogP: 0.68
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Increase in MBP83-99 peptide-induced IL4 production in SJL/J mouse spleen cells assessed per 0.5 million cells after 24 hrs by ELISpot analysis
- Assay organism: Mus musculus
- Assay tissue: Spleen
- Assay cell type: spleen
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL506256
- Molecule type: Small molecule
- Molecular weight: 1906.18
- Heavy atoms: 136
- Hydrogen bond donors: 23
- Hydrogen bond acceptors: 24
- TPSA: 722.85
- LogP: -6.5
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- 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[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL525619
- Molecule type: Protein
- Molecular weight: 1995.32
- Heavy atoms: 142
- Hydrogen bond donors: 25
- Hydrogen bond acceptors: 26
- TPSA: 783.09
- LogP: -6.09
- Rotatable bonds: 58
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0