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: Antibacterial activity against Vibrio vulnificus in presence of 1 to 10 ug/ml trypsin
- Assay organism: Vibrio vulnificus
- Target name: Vibrio vulnificus
- Target type: ORGANISM
- Target organism: Vibrio vulnificus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5394472
- Molecular weight: 2118.6
- Heavy atoms: 152
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 26
- TPSA: 744.37
- LogP: -1.41
- Rotatable bonds: 71
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.02

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5422127
- Molecular weight: 2477.29
- Heavy atoms: 173
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 34
- TPSA: 942.9
- LogP: -3.96
- Rotatable bonds: 94
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H187 cells by resazurin microplate assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H187
- Target name: NCI-H187
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](C(C)(C)O)[C@@H]5C[C@H](O)[C@@]4(C)[C@]3(C)[C@@H](O)C[C@H]2C1(C)C
- Properties:
- ChEMBL ID: CHEMBL1928582
- Molecule type: Small molecule
- Molecular weight: 518.78
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 5.73
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H]2CC[C@H](C(C)(C)O)OC2)[C@@]1(C)C[C@H]3O
- Properties:
- ChEMBL ID: CHEMBL1928579
- Preferred name: HYPOCRELLOL D
- Molecule type: Small molecule
- Molecular weight: 516.76
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.2
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
- Assay tissue: Brain
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cn1cnc2c1C1=NCCN1C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL326789
- Molecule type: Small molecule
- Molecular weight: 191.19
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.52
- LogP: 0.03
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 40900; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)[nH]c3C2=N1
- Properties:
- ChEMBL ID: CHEMBL1625681
- Molecule type: Small molecule
- Molecular weight: 295.35
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.59
- LogP: 2.49
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 5.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against African green monkey Vero cells by MTS assay
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: C=C(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@]3(N=C=S)CCC(=C)[C@@H]1[C@H]23
- Properties:
- ChEMBL ID: CHEMBL3754121
- Molecule type: Small molecule
- Molecular weight: 329.55
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.36
- LogP: 6.08
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95220; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: [C-]#[N+]C(C)(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@]3([N+]#[C-])CCC(=C)[C@@H]1[C@H]23
- Properties:
- ChEMBL ID: CHEMBL522749
- Preferred name: DIISOCYANOAMPHILECTENE
- Molecule type: Small molecule
- Molecular weight: 324.51
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 0
- TPSA: 8.72
- LogP: 6.02
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioactivity Assay: Table 3: Incubation conditions: Reactions were carried out in 67 mM Tris-HCl (pH 7.4) for 4 hours at 37° C. The reaction was terminated by rapid vacuum filtration onto the glass fiber filters. Radioactivity trapped onto the filters was determined and compared to the control values in order to ascertain any interactions of the test compound(s) with the cloned serotonin 5-HT2A binding site.
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL4117187
- Preferred name: MASUPIRDINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 478.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.78
- LogP: 3.4
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.56

## 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 Ki; relation =; value 2514; units nM; pChEMBL 5.6; comment 1096119

## Query Molecule B
- Canonical SMILES: COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(C(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4116439
- Molecule type: Small molecule
- Molecular weight: 441.6
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 54.78
- LogP: 3.76
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of VMAT2 in rat brain
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Synaptic vesicular amine transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2
- Properties:
- ChEMBL ID: CHEMBL576222
- Preferred name: DIHYDROTETRABENAZINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 319.45
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 41.93
- LogP: 3.03
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.93

## 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 Ki; relation =; value 1.98; units nM; pChEMBL 8.7

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN1CC2
- Properties:
- ChEMBL ID: CHEMBL4752068
- Molecule type: Unknown
- Molecular weight: 434.58
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.25
- LogP: 2.68
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4441465
- Molecule type: Unknown
- Molecular weight: 357.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 78.85
- LogP: 3.65
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 350; units nM; pChEMBL 6.46

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity against GABA type-A receptor in human IMR32 cells at 100 uM measured at 140 mins by Epic DMR assay
- Assay organism: Homo sapiens
- Assay cell type: IMR-32
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C1O[C@@H]([C@H]2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3
- Properties:
- ChEMBL ID: CHEMBL3805602
- Molecule type: Small molecule
- Molecular weight: 353.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.25
- LogP: 2.24
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL32503
- Preferred name: GABAZINE
- Molecule type: Small molecule
- Molecular weight: 287.32
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.2
- LogP: 1.9
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: cAMP Production Assay: hese assays were performed at adenosine receptors transfected using a cAMP enzymeimmunoassay kit (Amersham Biosciences). CHO-A2A cells were seeded (10000 cells/well) in 96-well culture plates and incubated at 37 C. in an atmosphere with 5% CO2 in Dulbecco's Modified Eagle's Medium Nutrient Mixture F-12 (DMEM F-12), containing 10% Foetal Calf Serum (FCS) and 1% L-Glutamine. Cells were washed 3x with 200 ul assay medium (DMEM-F12 and 25 mM HEPES pH=7.4) and pre-incubated with assay medium containing 30 uM rolipram and test compounds at 37 C. for 15 min. 1 uM NECA was incubated for 15 min at 37 C. (total incubation time 30 min). Reaction was stopped with lysis buffer supplied in the kit and the enzymeimmunoassay was carried out for detection of intracellular cAMP at 450 nm in an Ultra Evolution detector (Tecan).
- Assay organism: Homo sapiens
- Assay cell type: CHO-A2A
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(-n2cccn2)nc(NC2CC2)c1Br
- Properties:
- ChEMBL ID: CHEMBL3694773
- Molecule type: Small molecule
- Molecular weight: 295.14
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 1.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.9

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 60; units nM; pChEMBL 7.22; comment 259220

## Query Molecule B
- Canonical SMILES: Nc1nc(-n2cccn2)nc(-n2cccn2)c1Br
- Properties:
- ChEMBL ID: CHEMBL3694769
- Preferred name: PBF-509
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 306.13
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.44
- LogP: 1.19
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ex-vivo inhibition of po dosed mouse PrCP by FRET analysis in absence of plasma
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL2031588
- Molecule type: Small molecule
- Molecular weight: 575.53
- Heavy atoms: 39
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 6.99
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.5; units nM; pChEMBL 9.3

## Query Molecule B
- Canonical SMILES: CN(C)[C@]1(C)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
- Properties:
- ChEMBL ID: CHEMBL2031595
- Molecule type: Small molecule
- Molecular weight: 545.05
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 6.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of plasma membrane electron transport pathway in human Mo7e cells by WST1 reduction assay
- Assay organism: Homo sapiens
- Assay cell type: Mo7e
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)Nc4ccc(OC)cc43)n1)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL515617
- Molecule type: Small molecule
- Molecular weight: 425.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.55
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30000; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: O=C1Nc2ccc(O)cc2/C1=C\c1cccc(/C=C2/C(=O)Nc3ccc(O)cc32)n1
- Properties:
- ChEMBL ID: CHEMBL476299
- Molecule type: Small molecule
- Molecular weight: 397.39
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 111.55
- LogP: 3.48
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant His-tagged human Bcl-2 expressed in Escherichia coli assessed as inhibition constant by SPR analysis
- Assay organism: Homo sapiens
- Target name: Apoptosis regulator Bcl-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4465826
- Molecule type: Unknown
- Molecular weight: 2682.05
- Heavy atoms: 191
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 33
- TPSA: 1156.12
- LogP: -8.19
- Rotatable bonds: 87
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16.9; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL5283370
- Molecular weight: 1374.52
- Heavy atoms: 97
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 18
- TPSA: 641.98
- LogP: -6.19
- Rotatable bonds: 47
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human Raji cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Raji
- Target name: Raji
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2ccccc2Cl)nc14
- Properties:
- ChEMBL ID: CHEMBL2338097
- Molecule type: Small molecule
- Molecular weight: 540.17
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.15
- LogP: 7.26
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21140; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)c1cn(C(=S)Nc2c(C)cccc2C)nc14
- Properties:
- ChEMBL ID: CHEMBL2338070
- Molecule type: Small molecule
- Molecular weight: 533.78
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.15
- LogP: 7.22
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against methicillin-resistant Staphylococcus aureus ATCC BAA1026 after 18 hrs by MTT dye based TLC assay
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CNCCCOc1c(Br)cc(CCNC(=O)/C(Cc2ccc(OC)c(Br)c2)=N/O)cc1Br
- Properties:
- ChEMBL ID: CHEMBL465039
- Preferred name: PURPUREAMINE I
- Molecule type: Small molecule
- Molecular weight: 636.18
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 92.18
- LogP: 4.7
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.14

## 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: CCOC1(CCCNC(=O)C2=NO[C@@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)C2)N=C(N)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4094207
- Molecule type: Small molecule
- Molecular weight: 565.22
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 156.86
- LogP: 0.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 1