jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of recombinant Escherichia coli ClpP assessed as induction of casein degradation at 0.1 to 1 uM using FITC-labelled casein as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured every 3 mins for 3 hrs in absence of AAA+ chaperone by fluorescence based tecan-plate reader assay
- Assay organism: Escherichia coli
- Target name: ATP-dependent Clp protease proteolytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: CC(C)(C(=O)NCCSc1ccccc1Cl)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4516890
- Molecule type: Unknown
- Molecular weight: 397.95
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.24
- LogP: 3.8
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.57

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)(C(=O)NCCSc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4520727
- Molecule type: Unknown
- Molecular weight: 397.95
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.24
- LogP: 3.8
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-HIV activity against wild type HIV-1 IIIB infected in human MT4 cells assessed as inhibition of HIV-induced cytopathic effect measured after 5 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: Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL141
- Preferred name: LAMIVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 229.26
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 90.37
- LogP: -0.59
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.7

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2530; units nM; pChEMBL 5.6

## Query Molecule B
- Canonical SMILES: C#CC(CO)(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O.CCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL5172019
- Molecular weight: 428.43
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 159.85
- LogP: 0.27
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction of cell viability at 30 uM after 48 hrs
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1C(c2ccccc2)=C(c2ccc(Br)cc2)C[C@@H]2C[C@@H](O)CN12
- Properties:
- ChEMBL ID: CHEMBL2023507
- Molecule type: Small molecule
- Molecular weight: 384.27
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 40.54
- LogP: 3.73
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.86

## 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: COc1ccc(C2=C(c3ccccc3)C(=O)N3C[C@H](O)C[C@H]3C2)cc1
- Properties:
- ChEMBL ID: CHEMBL2023505
- Molecule type: Small molecule
- Molecular weight: 335.4
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in BALB/c mouse xenografted with CT26 cells assessed as nuclear chromatin margination at 50 mg/kg via oral gavage for 17 days by H&E staining based analysis
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4575929
- Molecule type: Unknown
- Molecular weight: 405.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.22
- LogP: 4.08
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## 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: CCC(Nc1ccc(Cl)cc1C)C(=O)N/N=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4470707
- Molecule type: Unknown
- Molecular weight: 329.83
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.49
- LogP: 3.99
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of topoisomerase 1-DNA cleavable complex in human MDA-MB-231 cells assessed as increase in cleavable complex by measuring SDS-K+ precipitable complex at 15 uM measured up to 15 hrs by liquid scintillation counting analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: DNA topoisomerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cc(Cl)ccc2OC2c3oc4ccc(O)cc4c3CCN12
- Properties:
- ChEMBL ID: CHEMBL5083913
- Molecule type: Unknown
- Molecular weight: 341.75
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.91
- LogP: 3.88
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.67

## 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@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity at Cav 1.2 channel
- Target name: Voltage-dependent L-type calcium channel subunit alpha-1C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC2(CCc3ncccc3O2)CC1
- Properties:
- ChEMBL ID: CHEMBL522211
- Molecule type: Small molecule
- Molecular weight: 363.46
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 3.51
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cn1nccc1-c1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
- Properties:
- ChEMBL ID: CHEMBL495792
- Molecule type: Small molecule
- Molecular weight: 456.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 76.46
- LogP: 4.15
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for the inhibition of inducible murine macrophage nitric oxide(NO) synthase, activity expressed as inhibitory constant
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CNC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL256147
- Preferred name: TILARGININE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 188.23
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 111.23
- LogP: -1.08
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4200; units nM; pChEMBL 5.38

## Query Molecule B
- Canonical SMILES: C=CC/N=C(/N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL106425
- Preferred name: 5-N-ALLYL-ARGININE
- Molecule type: Small molecule
- Molecular weight: 214.27
- Heavy atoms: 15
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 113.73
- LogP: -0.73
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 5.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [I125]MIT from PKR2 expressed in CHO cell membrane
- Assay cell type: CHO
- Target name: Prokineticin receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(OC)cc3)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL457515
- Molecule type: Small molecule
- Molecular weight: 451.53
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 140.05
- LogP: 0.97
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1610; units nM; pChEMBL 5.79

## Query Molecule B
- Canonical SMILES: CCc1ccc(Cn2c(=O)nc(NCCNC3=NCCN3)n(Cc3ccc(OC)cc3)c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL459142
- Molecule type: Small molecule
- Molecular weight: 477.57
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 114.57
- LogP: 1.03
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Lysine-specific demethylase 4A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccsc1C(NC(=O)c1ccccc1)c1cc(Cl)c2cccnc2c1O
- Properties:
- ChEMBL ID: CHEMBL3785164
- Molecule type: Small molecule
- Molecular weight: 408.91
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 5.48
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 9000; units nM; pChEMBL 5.05
- type EC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CN(C)CCc1cccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL4438830
- Molecule type: Unknown
- Molecular weight: 471.61
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.94
- LogP: 3.03
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at OX1 receptor (unknown origin) expressed in RD-HGA16 cells assessed as calcium mobilization at 10 uM by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: RD-HGA16
- Target name: Orexin/Hypocretin receptor type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CC2c3cc(OS(=O)(=O)c4ccc(C)cc4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2418855
- Molecule type: Small molecule
- Molecular weight: 630.76
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 103.4
- LogP: 5.25
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.21

## 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: COc1ccc(CC2c3cc(OCc4cccnc4)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL2418870
- Molecule type: Small molecule
- Molecular weight: 567.69
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 82.15
- LogP: 5.14
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.25

## 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: Enzyme Activity: Determination of IC50 : The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.01% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 μM to 0 μM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
- Target name: Metallo-beta-lactamase type 2
- Target type: SINGLE PROTEIN
- Target organism: Bacteria

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1c(S(=O)(=O)N[C@@H]2CCNC2)ccc(NCCN2CCNCC2)c1-c1nnn[nH]1
- Properties:
- ChEMBL ID: CHEMBL5849991
- Molecular weight: 500.61
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 11
- TPSA: 200.12
- LogP: -2.53
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 162; units nM; pChEMBL 6.79; comment 1122792

## Query Molecule B
- Canonical SMILES: NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCN(C(CO)CO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL5880244
- Molecular weight: 535.61
- Heavy atoms: 35
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 13
- TPSA: 253.98
- LogP: -4.41
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 8.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human DLD1 cells by MTT assay after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: DLD-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)C(N)CS)CC1
- Properties:
- ChEMBL ID: CHEMBL225473
- Molecule type: Small molecule
- Molecular weight: 453.63
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 92.94
- LogP: 1.67
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18100; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: COC(=O)[C@H](CCSC)N(Cc1ccccc1)C1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL375737
- Molecule type: Small molecule
- Molecular weight: 531.73
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 74.39
- LogP: 4.56
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of thrombin catalytic activity using s-2238 substrate at 10 uM was measured at rat after 3 min incubation with compound
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1CNC(=O)[C@H]1CCCN(C(=N)N)C1
- Properties:
- ChEMBL ID: CHEMBL2111938
- Molecule type: Small molecule
- Molecular weight: 544.68
- Heavy atoms: 38
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 168.92
- LogP: 0.58
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.24

## 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: CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
- Properties:
- ChEMBL ID: CHEMBL1166
- Preferred name: ARGATROBAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 508.65
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 177.71
- LogP: 0.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 7.42
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Beta-lactamase L1
- Target type: SINGLE PROTEIN
- Target organism: Stenotrophomonas maltophilia

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL3577970
- Molecule type: Small molecule
- Molecular weight: 399.39
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 151.11
- LogP: 2.81
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.31

## 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: O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3577961
- Molecule type: Small molecule
- Molecular weight: 354.39
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 107.97
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against pyrimethamine-sensitive Plasmodium falciparum 3D7 infected in human erythrocytes incubated for 50 hrs by SYBR green 1 dye based fluorescence assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCCCCn1cc(COc2ccc3ccccc3c2)nn1
- Properties:
- ChEMBL ID: CHEMBL3943056
- Molecule type: Small molecule
- Molecular weight: 295.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 39.94
- LogP: 4.2
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 46450; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: c1ccc2cc(OCc3cn(CCN4CCOCC4)nn3)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL3906094
- Molecule type: Small molecule
- Molecular weight: 338.41
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 52.41
- LogP: 2.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 4.1