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 FLT3
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
- Properties:
- ChEMBL ID: CHEMBL493169
- Molecule type: Small molecule
- Molecular weight: 362.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 67.14
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: O[C@H]1CC[C@H](Nc2ccc3nnc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
- Properties:
- ChEMBL ID: CHEMBL494221
- Molecule type: Small molecule
- Molecular weight: 377.37
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.34
- LogP: 3.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity at 5-hydroxytryptamine 2 receptor was determined using [125I]- DOI as radioligand in rat frontal cortex
- Assay tissue: Frontal cortex
- Target name: Serotonin receptor 2a and 2c (5HT2A and 5HT2C)
- Target type: SELECTIVITY GROUP
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL267930
- Preferred name: SPIPERONE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 395.48
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 52.65
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.76

## 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 Ki; relation =; value 1.2; units nM; pChEMBL 8.92

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL51
- Preferred name: KETANSERIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 395.43
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 75.17
- LogP: 2.42
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 8.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition of cell growth incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(-c2ccnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5560321
- Molecular weight: 396.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 69.81
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 15100; units nM; pChEMBL 4.82

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(-c2ccnc3[nH]ccc23)cc1)Nc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL5566745
- Molecular weight: 396.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 69.81
- LogP: 5.89
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 5.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-c2nc(N)sc2-c2cc(OC)c(OC)c(OC)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL3426932
- Molecule type: Small molecule
- Molecular weight: 386.47
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.83
- LogP: 4.48
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.64

## 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: CCNC(=O)Nc1nc(-c2ccc(OCC)cc2)c(-c2cc(OC)c(OC)c(OC)c2)s1
- Properties:
- ChEMBL ID: CHEMBL3597126
- Molecule type: Small molecule
- Molecular weight: 457.55
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 90.94
- LogP: 5.04
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 8.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human RT4 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: RT-4
- Target name: RT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
- Properties:
- ChEMBL ID: CHEMBL221137
- Preferred name: EMBELIN
- Molecule type: Small molecule
- Molecular weight: 294.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 4.31
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 85566.08; units nM; pChEMBL 4.07

## Query Molecule B
- Canonical SMILES: Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1
- Properties:
- ChEMBL ID: CHEMBL412142
- Preferred name: LADUVIGLUSIB
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 465.35
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 115.2
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.13
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antioxidant activity assessed as DPPH free radical scavenging activity at 50 ug/ml after 30 mins by spectrophotometric analysis relative to control
- Target name: Radical scavenging activity
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: O=S(=O)(CC1=NCCS1)C1C(c2ccccc2)=NOC1c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1829924
- Molecule type: Small molecule
- Molecular weight: 386.5
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 68.09
- LogP: 3.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.79

## 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=S(=O)(CC1=NCCS1)c1n[nH]cc1-c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1829930
- Molecule type: Small molecule
- Molecular weight: 307.4
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.18
- LogP: 2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against beta adrenergic receptor of rat frontal cortex homogenate using (1 nM) [3H]- dihydroalprenolol
- Assay tissue: Frontal cortex
- Target name: Adrenergic receptor beta
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)NCC(O)COc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL27
- Preferred name: PROPRANOLOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 259.35
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 41.49
- LogP: 2.58
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.84

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: CCCN(C)CCOc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL140417
- Molecule type: Small molecule
- Molecular weight: 243.35
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 3.56
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: RET Wild Type Assay at KM: In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.01% Brij 35, 10 mM MgCl2, 1 mM DTT) with 1 μM CSKtide (FITC-AHA-KKKKD DIYFFFG-NH2) and 25 μM ATP at 25° C. for 120 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction is stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.01% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate is then read on a Caliper EZReader 2 (protocol settings: −1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35s). Data is normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
- Assay organism: Homo sapiens
- Target name: Proto-oncogene tyrosine-protein kinase receptor Ret
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(C(=O)NCc3ccc(-n4cc(C(F)F)c(C)n4)nc3)nc2)n1
- Properties:
- ChEMBL ID: CHEMBL5989606
- Molecular weight: 530.54
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 139.19
- LogP: 4.38
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 952248

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cc(C)[nH]n2)nc(-c2ccc(C(=O)NCc3ccc(Cl)cc3)nc2)n1
- Properties:
- ChEMBL ID: CHEMBL5927984
- Molecular weight: 433.9
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.48
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC90
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Streptococcus oralis clinical isolate by broth microdilution method
- Assay organism: Streptococcus oralis
- Target name: Streptococcus oralis
- Target type: ORGANISM
- Target organism: Streptococcus oralis

## Reference Molecule A
- Canonical SMILES: CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
- Properties:
- ChEMBL ID: CHEMBL1753
- Preferred name: CLINDAMYCIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.99
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 102.26
- LogP: 0.39
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- 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 MIC90; comment Not Active

## Query Molecule B
- Canonical SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
- Properties:
- ChEMBL ID: CHEMBL1436
- Preferred name: CEFUROXIME
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 424.39
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 173.76
- LogP: -0.54
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against HCT116 cell line
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c(-c2[nH]ncc2N2CCNCC2)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL380888
- Molecule type: Small molecule
- Molecular weight: 294.74
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 84.41
- LogP: 1.55
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23400; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(CN2CCN(c3c[nH]nc3-c3cc(Br)c(O)cc3O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL207307
- Molecule type: Small molecule
- Molecular weight: 507.41
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.76
- LogP: 2.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Cy5-labeled cyclosporin A binding to full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) after 30 mins by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: Peptidyl-prolyl cis-trans isomerase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@@H]1NC(=O)CC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4165935
- Molecule type: Small molecule
- Molecular weight: 535.65
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.73
- LogP: 2.79
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.48

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

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

## Query Molecule B
- Canonical SMILES: CC(C)[C@@H]1NC(=O)C/C=C/c2ccc3ccc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4163568
- Molecule type: Small molecule
- Molecular weight: 520.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.84
- LogP: 3
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of shiga toxin retrograde transport in human HeLa cells assessed as relocalization of syntaxin 5 at 20 uM after 30 mins by immunofluorescence staining
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)s1
- Properties:
- ChEMBL ID: CHEMBL2322644
- Molecule type: Small molecule
- Molecular weight: 320.42
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.34
- LogP: 4.83
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.73

## 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: Cc1nc(-c2ccc(C3N(C)c4ccccc4C(=O)N3c3ccccc3)s2)cs1
- Properties:
- ChEMBL ID: CHEMBL2324637
- Molecule type: Small molecule
- Molecular weight: 417.56
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 36.44
- LogP: 5.98
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human DU145 cells at 10'5 M
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccccc1)n1c(-c2ccccc2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3769771
- Molecule type: Small molecule
- Molecular weight: 324.38
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 5.06
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.49

## 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: Cc1nc2ccccc2n1C(=O)/C=C/c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3423275
- Molecule type: Small molecule
- Molecular weight: 262.31
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 34.89
- LogP: 3.7
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against HIV pseudotyped H5N1 HA infected in human 293T cells assessed as inhibition of viral entry into cells by measuring intensity of chemiluminescence measured after 3 days by Bright-Glo luciferase assay
- Assay organism: Influenza A virus
- Assay cell type: HEK293T
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: C=C1Cc2cc(C(F)(F)F)ccc2C(=O)NCC2(CCC2)/C(=N/OC)CCCOC1=O
- Properties:
- ChEMBL ID: CHEMBL5559370
- Molecular weight: 438.45
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.99
- LogP: 4.04
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

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

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

## Query Molecule B
- Canonical SMILES: C=C1Cc2cc(C(F)(F)F)ccc2C(=O)NCC(C)(C)/C(=N/OC)CC[C@H](C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL5568147
- Molecular weight: 440.46
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 76.99
- LogP: 4.29
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Counterscreen for Glucocerebrosidase Inhibitors: qHTS Assay for Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) [Related pubchem assays: 348, 360 ]
- Assay organism: Homo sapiens
- Target name: Alpha-galactosidase A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
- Properties:
- ChEMBL ID: CHEMBL585
- Preferred name: TRIAMTERENE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 253.27
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 129.62
- LogP: 0.83
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 39810.7; units nM; pChEMBL 4.4; comment Not 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: 0.11

Answer: 4.75