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: Inhibition of multidrug resistant HIV1 protease L101I, L36P, A71V, G73S, I84V, L90M mutant by FRET
- Assay organism: Human immunodeficiency virus 1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2C(F)(F)F)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL1276056
- Molecule type: Small molecule
- Molecular weight: 648.7
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 142.27
- LogP: 4.05
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5.71; units nM; pChEMBL 8.24

## Query Molecule B
- Canonical SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccc(F)cc2)C(=O)O1)S(=O)(=O)c1ccc(CO)cc1
- Properties:
- ChEMBL ID: CHEMBL1276069
- Molecule type: Small molecule
- Molecular weight: 613.71
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 136.48
- LogP: 3.08
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Competitive inhibition of SARS-CoV-2 main protease assessed as inhibitor concentration dependent Km with constant Vmax at 0.5 to 10 uM using varying concentrations of DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate by double reciprocal plot analysis
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=c1c2ccccc2[se]n1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL51085
- Preferred name: EBSELEN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 274.18
- Heavy atoms: 16
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 2.05
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## 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=c1c2ccccc2[se]n1-c1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5078831
- Molecule type: Unknown
- Molecular weight: 342.18
- Heavy atoms: 20
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 3.07
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Drug metabolism in mouse liver microsomes assessed as N-demethylation at 10 uM measured after 60 mins in presence of NADPH-generating system by UPLC-MS analysis
- Assay organism: Mus musculus
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4434685
- Molecule type: Unknown
- Molecular weight: 804.91
- Heavy atoms: 57
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 190.24
- LogP: 4.08
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2CCCCC2)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4467013
- Molecule type: Unknown
- Molecular weight: 844.97
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 190.24
- LogP: 5
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Compound was tested for cytotoxicity against MCF-7 human solid tumor cell line; NA=Not active
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1cc2c3cc(OC)c(OC)cc3c[n+](C)c2c2cc(OC)c(OS(C)(=O)=O)cc12.CS(=O)(=O)[O-]
- Properties:
- ChEMBL ID: CHEMBL88869
- Molecule type: Small molecule
- Molecular weight: 567.64
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 141.37
- LogP: 2.9
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.14

## 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 IC50; units nM; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOc1cc2c3cc(OC)c(OC)cc3c[n+](C)c2c2cc(OC)c(O)cc12.[I-]
- Properties:
- ChEMBL ID: CHEMBL313924
- Molecule type: Small molecule
- Molecular weight: 521.35
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.03
- LogP: 1.1
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human N-terminal His6-tagged DYRK1A catalytic domain expressed in Escherichia coli BL21(DE3) cells using KKISGRLSPIMTEQ-NH2 as substrate incubated for 15 mins in presence of [gamma-32P]ATP
- Assay organism: Homo sapiens
- Target name: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2\NC(=O)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL38043
- Molecule type: Small molecule
- Molecular weight: 218.21
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.43
- LogP: 0.88
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6400; units nM; pChEMBL 5.19

## Query Molecule B
- Canonical SMILES: O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
- Properties:
- ChEMBL ID: CHEMBL568150
- Molecule type: Small molecule
- Molecular weight: 257.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.95
- LogP: 1.95
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced NF-kappaB transcription (unknown origin) expressed in human SW480 cells by luciferase reporter gene assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c(O)c1O
- Properties:
- ChEMBL ID: CHEMBL4076010
- Molecule type: Small molecule
- Molecular weight: 354.4
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 4.17
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6670; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CC1(C)C=Cc2c(ccc(-c3cc4ccc(O)cc4o3)c2O)O1
- Properties:
- ChEMBL ID: CHEMBL233766
- Molecule type: Small molecule
- Molecular weight: 308.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 4.7
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human JeKo-1 cells assessed as inhibition of cell growth incubated for 48 hrs by resazurin staining based assay
- Assay organism: Homo sapiens
- Assay cell type: JeKo-1
- Target name: JeKo-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 285; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: CCCCN(CCc1c(C)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NNCCC)cc1
- Properties:
- ChEMBL ID: CHEMBL5614363
- Molecular weight: 446.64
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.16
- LogP: 5.37
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells by MTT 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: CC1(C)C=Cc2c(ccc3c2NC(=O)[C@@]32[C@H](O)[C@@]34NC(=O)[C@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1
- Properties:
- ChEMBL ID: CHEMBL511731
- Preferred name: SCLEROTIAMIDE
- Molecule type: Small molecule
- Molecular weight: 463.53
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.97
- LogP: 1.71
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26000; units nM; pChEMBL 4.58

## Query Molecule B
- Canonical SMILES: CC1(C)C=Cc2c3c(cc(Cl)c2O1)[C@@]1(C(=O)N3)[C@H](O)[C@@]23NC(=O)[C@]4(CCCN4C2=O)C[C@H]3C1(C)C
- Properties:
- ChEMBL ID: CHEMBL2375803
- Molecule type: Small molecule
- Molecular weight: 497.98
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.97
- LogP: 2.36
- Rotatable bonds: 0
- Ring count: 8
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
- Assay organism: Rattus norvegicus
- Assay tissue: Striatum
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1CCN1CCC(CCc2cccc(OCCF)c2)CC1.Cl
- Properties:
- ChEMBL ID: CHEMBL4218476
- Molecule type: Small molecule
- Molecular weight: 421.98
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 21.7
- LogP: 5.35
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: Cl.FCCOc1ccccc1CCC1CCN(CCc2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4204715
- Molecule type: Small molecule
- Molecular weight: 409.95
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 5.48
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 5.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
- Assay organism: Homo sapiens
- Target name: Leucine-rich repeat serine/threonine-protein kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(-c2cccc(F)c2F)c(C#N)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5093192
- Molecule type: Unknown
- Molecular weight: 285.26
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 80.52
- LogP: 2.37
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 159; units nM; pChEMBL 6.8

## Query Molecule B
- Canonical SMILES: Cn1c(N2CCCC2)c(C#N)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL5083940
- Molecule type: Unknown
- Molecular weight: 242.29
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.76
- LogP: 1.02
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity of compound against human inducible nitric oxide synthase
- Target name: Nitric oxide synthase, inducible
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC1=NC(c2cccs2)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL170770
- Molecule type: Small molecule
- Molecular weight: 229.31
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 50.41
- LogP: 2.58
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: CCOC(=O)N1CCC2(CC1)N=C(N)c1c(F)cccc1N2
- Properties:
- ChEMBL ID: CHEMBL174290
- Molecule type: Small molecule
- Molecular weight: 306.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 79.95
- LogP: 1.91
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 7.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human cathepsin B
- Assay organism: Homo sapiens
- Target name: Cathepsin B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4287663
- Molecule type: Small molecule
- Molecular weight: 1387.53
- Heavy atoms: 100
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 18
- TPSA: 553.17
- LogP: -2.68
- Rotatable bonds: 32
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)C(=O)NCc1cn([C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)nn1
- Properties:
- ChEMBL ID: CHEMBL4292973
- Molecule type: Unknown
- Molecular weight: 1615.85
- Heavy atoms: 115
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 20
- TPSA: 626.78
- LogP: -3.48
- Rotatable bonds: 44
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity for human brain memapsin 2 beta-Secretase (BACE)
- Assay organism: Homo sapiens
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL66595
- Molecule type: Small molecule
- Molecular weight: 622.87
- Heavy atoms: 43
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 145.86
- LogP: 4.01
- Rotatable bonds: 17
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5808; units nM; pChEMBL 5.24

## Query Molecule B
- Canonical SMILES: CSCC(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)C(O)CC(C)C(=O)NC(C(=O)NCc1ccccc1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL65752
- Molecule type: Small molecule
- Molecular weight: 707.98
- Heavy atoms: 49
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 174.96
- LogP: 3.76
- Rotatable bonds: 19
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity in human human A375M6 cells assessed as reduction in cell viability at 50 nM to 5 uM incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccc(C(=O)Nc2ccc(S(=O)(=O)C3CCC[C@@H]3C(=O)NO)cc2)cc1)OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4522121
- Molecule type: Unknown
- Molecular weight: 551.62
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 150.9
- LogP: 3.81
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.23

## 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: O=C(Nc1ccc(S(=O)(=O)C2CCC[C@@H]2C(=O)NO)cc1)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4535400
- Molecule type: Unknown
- Molecular weight: 433.44
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 155.71
- LogP: 2.29
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitrypanosomal activity against Trypanosoma cruzi tulahuen C4 trypomastigotes infected mouse assessed as decrease in parasite replication at 20 mg/kg/day, ip on days 6 to 11 days post infection after 6 days
- Assay organism: Trypanosoma cruzi
- Target name: Trypanosoma cruzi
- Target type: ORGANISM
- Target organism: Trypanosoma cruzi

## Reference Molecule A
- 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

## 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: C(=C\c1ccccc1)/C=N/Nc1ncnc2sc3c(c12)CCCC3
- Properties:
- ChEMBL ID: CHEMBL1090564
- Molecule type: Small molecule
- Molecular weight: 334.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.17
- LogP: 4.68
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0