jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae ATCC 13882 measured after overnight incubation by two-fold serial dilution method
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CC1=CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3Nc3ccccc3F)[C@H](C)CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL4218018
- Molecule type: Small molecule
- Molecular weight: 411.56
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 38.33
- LogP: 6.63
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.44

## 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 MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1=CCC[C@@H]2[C@@](C)(CC/C(C=O)=C\C(=O)O)[C@H](C)CC[C@@]12C
- Properties:
- ChEMBL ID: CHEMBL1079774
- Molecule type: Small molecule
- Molecular weight: 318.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 54.37
- LogP: 4.78
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human SSTR2
- Assay organism: Homo sapiens
- Target name: Somatostatin receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)NC[C@H]1OC[C@H](N)CO1)N1CCN(CCCc2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL147939
- Molecule type: Small molecule
- Molecular weight: 519.65
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.92
- LogP: 2.83
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)NC[C@H]1OC[C@H](N)CO1)N1CCN(CCC(c2ccccc2)c2ccccc2)C1=O
- Properties:
- ChEMBL ID: CHEMBL148309
- Molecule type: Small molecule
- Molecular weight: 595.74
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.92
- LogP: 4.42
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]nemonapride from Rattus norvegicus (rat) wild type dopamine D2 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting
- Assay organism: Rattus norvegicus
- Assay cell type: COS-7
- Target name: D(2) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL715
- Preferred name: OLANZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 312.44
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 30.87
- LogP: 3.44
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 12.6; units nM; pChEMBL 7.9

## Query Molecule B
- Canonical SMILES: N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2
- Properties:
- ChEMBL ID: CHEMBL65280
- Molecule type: Small molecule
- Molecular weight: 451.57
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 65.36
- LogP: 4.84
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]LY354740 from recombinant rat mGluR2 expressed in CHO cells
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Metabotropic glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3ccccc3F)cc2N1
- Properties:
- ChEMBL ID: CHEMBL261288
- Molecule type: Small molecule
- Molecular weight: 397.41
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.17
- LogP: 4.54
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1
- Properties:
- ChEMBL ID: CHEMBL401446
- Molecule type: Small molecule
- Molecular weight: 361.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 65.25
- LogP: 4.42
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Casein kinase I isoform alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2Cc3c(cccc3C3=C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5618808
- Molecular weight: 612.69
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.78
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 170; units nM; pChEMBL 6.77

## Query Molecule B
- Canonical SMILES: O=C1CCC(N2Cc3c(cccc3C3=C[C@@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5620230
- Molecular weight: 612.69
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 92.78
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: ED50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Extended synaptotagmin-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12
- Properties:
- ChEMBL ID: CHEMBL5653589
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type ED50; relation =; value 28.59; units nM; pChEMBL 7.54

## Query Molecule B
- Canonical SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C
- Properties:
- ChEMBL ID: CHEMBL3752910
- Molecule type: Small molecule
- Molecular weight: 503.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 5.75
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 7.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of Cytochrome P450 3A4
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccc(-c3ccccc3)o2)C[C@H]1C(=O)NCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL444533
- Molecule type: Small molecule
- Molecular weight: 721.78
- Heavy atoms: 52
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 140.4
- LogP: 3.73
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(Cl)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL127589
- Molecule type: Small molecule
- Molecular weight: 755.24
- Heavy atoms: 53
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 132.19
- LogP: 3.91
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HepG2 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(OCCN1CCCCC1)c1cc(OCc2ccccc2)c2c(c1)C(=O)c1cccc(OCc3ccccc3)c1C2=O
- Properties:
- ChEMBL ID: CHEMBL4434800
- Molecule type: Unknown
- Molecular weight: 575.66
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 82.14
- LogP: 6.26
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.18

## 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=C1c2cccc(OCc3ccccc3)c2C(=O)c2c(OCc3ccccc3)cc(C(=O)N3CCN(CCO)CC3)cc21
- Properties:
- ChEMBL ID: CHEMBL4453379
- Molecule type: Unknown
- Molecular weight: 576.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 96.38
- LogP: 4.37
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(CN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL31082
- Molecule type: Small molecule
- Molecular weight: 550.72
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70
- LogP: 6.05
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.7; units nM; pChEMBL 8.43

## Query Molecule B
- Canonical SMILES: CN(C)S(=O)(=O)c1cc2c(N=O)c(O)[nH]c2c2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL10103
- Molecule type: Small molecule
- Molecular weight: 323.37
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.83
- LogP: 2.4
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiamnesic activity against Entamoeba histolytica HM-1:IMSS after 72 hrs by trypan blue exclusion assay
- Assay organism: Entamoeba histolytica
- Target name: Entamoeba histolytica
- Target type: ORGANISM
- Target organism: Entamoeba histolytica

## Reference Molecule A
- Canonical SMILES: Clc1ccc(C2=NOC(c3cccc(Cl)c3)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL476064
- Molecule type: Small molecule
- Molecular weight: 294.14
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.82
- LogP: 4.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 860; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: Clc1ccc(C2=NOC(c3ccccc3Cl)O2)cc1
- Properties:
- ChEMBL ID: CHEMBL476063
- Molecule type: Small molecule
- Molecular weight: 294.14
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.82
- LogP: 4.4
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Plasma Kallikrein: Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.01 μM; resulting final concentrations in the test: 50 μM to 0 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM Tris/HCl pH 7.4; 100 mM sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 μl of plasma kallikrein from Kordia (0.6 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the substrate H-Pro-Phe-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm). The measured emissions of the test batches with test substance are compared to those of control batches without test substance (only dimethyl sulphoxide instead of test substance in dimethyl sulphoxide), and IC50 values are calculated from the concentration/activity relationships.
- Target name: Plasma kallikrein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C(=O)Nc1ccc2ncc(C(F)(F)F)nc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
- Properties:
- ChEMBL ID: CHEMBL5844177
- Molecular weight: 651.96
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 116.82
- LogP: 6.33
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47; units nM; pChEMBL 7.33; comment 1116046

## Query Molecule B
- Canonical SMILES: COCCC(C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2C2=NOCC2)cc1=O
- Properties:
- ChEMBL ID: CHEMBL5998489
- Molecular weight: 556.98
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 134.24
- LogP: 3.76
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2337521
- Molecule type: Small molecule
- Molecular weight: 729.66
- Heavy atoms: 49
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 20
- TPSA: 281.18
- LogP: -1.93
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 11.3; units nM; pChEMBL 7.95

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2337522
- Molecule type: Small molecule
- Molecular weight: 259.24
- Heavy atoms: 16
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 159.54
- LogP: -3.99
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 7.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against promastigote form of Leishmania infantum MCAN/ES/2001/UCM-10 assessed as swollen kinetoplast at IC25 concentration after 96 hrs by transition electron microscopic analysis relative to control
- Assay organism: Leishmania infantum
- Target name: Leishmania infantum
- Target type: ORGANISM
- Target organism: Leishmania infantum

## Reference Molecule A
- Canonical SMILES: Cl.c1cc2nc(c1)CNCCN(CCNCc1cccc3ccccc13)CCNC2
- Properties:
- ChEMBL ID: CHEMBL2335500
- Molecule type: Small molecule
- Molecular weight: 426.01
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 52.22
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.55

## 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: Cl.c1cncc(CNCCN2CCNCc3cccc(n3)CNCC2)c1
- Properties:
- ChEMBL ID: CHEMBL2335502
- Molecule type: Small molecule
- Molecular weight: 376.94
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 65.11
- LogP: 1.18
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HER2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C2/N=C(c3ccc(Cl)cc3)N(C(=O)Cc3nc4c(c(C)nn4-c4ccccc4)c(=O)[nH]3)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4753913
- Molecule type: Unknown
- Molecular weight: 594.03
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 134.57
- LogP: 3.98
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 865.7; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: Cc1ccc(C2=N/C(=C\c3ccc(Cl)cc3)C(=O)NN2C(=O)c2nc3c(c(C)nn3-c3ccccc3)c(=O)[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL4780210
- Molecule type: Unknown
- Molecular weight: 564.01
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 125.34
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV genotype 1b by real time PCR analysis
- Assay organism: Hepacivirus hominis
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c54)c3)cc2OCCN2CCOCC2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3824234
- Molecule type: Small molecule
- Molecular weight: 892.07
- Heavy atoms: 65
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 196.34
- LogP: 6.57
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: CC(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)c(Cl)cc3nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)[nH]c34)cc2)[nH]1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3824225
- Molecule type: Small molecule
- Molecular weight: 853.46
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 174.64
- LogP: 9.07
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.46