jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: WM-115
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL608533
- Preferred name: MIDOSTAURIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 570.65
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.73
- LogP: 5.91
- Rotatable bonds: 3
- Ring count: 9
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2359.68; units nM; pChEMBL 5.63

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL939
- Preferred name: GEFITINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 446.91
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 68.74
- LogP: 4.28
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length Mycobacterium tuberculosis protein kinase G using His-tagged GarA as substrate in presence of [gamma32P] ATP measured after 12 to 24 hrs by radiometric kinase assay
- Assay organism: Mycobacterium tuberculosis
- Target name: Serine/threonine-protein kinase PknG
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL379367
- Molecule type: Small molecule
- Molecular weight: 264.35
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.19
- LogP: 2.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.88

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: CC(C)c1ccc(C(=O)c2c(N)c(C(N)=O)c3ccccn23)cc1
- Properties:
- ChEMBL ID: CHEMBL5200480
- Molecular weight: 321.38
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 90.59
- LogP: 2.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SPA-Based Assay: The binding assay was performed as SPA-based assay using a biotinylated form of human BACE1 recombinantly expressed and subsequently purified from Freestyle HEK293 cells. The binding assay was run in a 50 mM sodium acetate buffer, pH 4.5 containing 50 mM NaCl and 0.03% Tween-20 in white clear bottom 384 plates (Corning #3653). 10 nM (final concentration) radioligand ([3H]-N-((1S,2R)-1-benzyl-3-cyclopropylamino-2-hydroxy-propyl)-5-(methanesulfonyl-methyl-amino)-N-((R)-1-phenyl-ethyl)-isophthalamide) (TRQ11569 purchased from GE Healthcare) was mixed with test compound at a given concentration, 6 nM (final concentration) human BACE1 and 25 μg Streptavidin coated PVT core SPA beads (RPNQ0007, GE Healthcare Life Sciences) in a total volume of 40 μl.
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Beta-secretase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(Br)nc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)[C@](C)(F)CC2(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL4110168
- Molecule type: Small molecule
- Molecular weight: 476.27
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 85.3
- LogP: 3.91
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 420; units nM; pChEMBL 6.38; comment 408800

## Query Molecule B
- Canonical SMILES: COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@@](C)(F)CC3(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL3930338
- Molecule type: Small molecule
- Molecular weight: 425.39
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.49
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of IFN-gamma production in human iNKT cells
- Assay organism: Homo sapiens
- Assay cell type: iNKT
- Target name: iNKT
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL384200
- Preferred name: RGI-7000
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 858.34
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 10.48
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.03

## 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: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)CCCCCCCCCCCCCC
- Properties:
- ChEMBL ID: CHEMBL455329
- Molecule type: Small molecule
- Molecular weight: 858.34
- Heavy atoms: 60
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 168.94
- LogP: 10.48
- Rotatable bonds: 44
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.98
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: Test Example 1: (1) The TRPV4 inhibitory activity was measured using CHO-K1 cells stably expressing human TRPV4 (hTRPV4/CHO cells). (2) In the day before the experimental day, frozen cell were thawed and washed with the culture medium (MEM-α, 10% FBS, 2 mmol/L GlutaMax, 50 unit Penicillin, 50 μg/mL Streptomycin). Then cells were suspended in the culture medium. (3) The 384-well plates which hTRPV4/CHO cells were seeded at densities of 4000 cells/well in the culture medium and cultured in a CO2 incubator in the presence of 5% CO2 at 37° C. for overnight was used as assay plates. (4) The assay plate was washed with assay buffer (Hanks, 20 mmol/L HEPES, 2.5 mmol/L probenecid, pH7.4), and the buffer were remained at 20 μL/well. (5) 10 μl of dye loading buffer (9 μmol/L Fluo 4-AM, 0.09% Pluronic F-127/assay buffer) was added to each well, then the assay plate was incubated in a CO2 incubator in the presence of 5% CO2 at 37° C. for one hour. (final 3 μmol/L Fluo4-AM). (6) The assay plate was washed with the assay buffer, and the buffers were remained at 20 μL/well. Then the assay plate was incubated for 10 min at room temperature. (7) Diluted compound solution was dispensed to each well in the compound plate, and mixed with built-in Pipette and Mixer of the Fluorescence analysis system FLIPR TETRA (Molecular devices). (8) After incubation for 5 min, 20 μL of 4α-PDD solution were applied to each well of assay plate and mixed with the FLIPR TETRA. (final 1 Î¼mol/L 4α-PDD). (9) The fluorescent intensity was measured with FLIPR TETRA system for 10 min from the point of time addition the compound solution, at Ex 470-495 nm, Em 515-575 nm wavelength.
- Assay cell type: CHO
- Target name: Transient receptor potential cation channel subfamily V member 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNCCCn1c(C(C)(C)C)cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1C
- Properties:
- ChEMBL ID: CHEMBL3972347
- Molecule type: Small molecule
- Molecular weight: 431.52
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 63.13
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## 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 2500; units nM; pChEMBL 5.6; comment 402207

## Query Molecule B
- Canonical SMILES: CN[C@H]1CC[C@H](n2c(C(C)(C)C)cc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)CC1
- Properties:
- ChEMBL ID: CHEMBL3892734
- Molecule type: Small molecule
- Molecular weight: 435.53
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 46.06
- LogP: 6.07
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity against HUVEC assessed as inhibition of capillary tube formation at 20 uM after 24 hrs by Matrigel assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL1938697
- Molecule type: Small molecule
- Molecular weight: 396.45
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 72.2
- LogP: 4.11
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.45

## 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: CN(C)CCOCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(CCN(C)C)C3=O.Cl.Cl
- Properties:
- ChEMBL ID: CHEMBL3216113
- Molecule type: Small molecule
- Molecular weight: 584.55
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 73.81
- LogP: 5.01
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse P388 cells at 0.5 to 50 ug/ml
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C=C(C)C(O)CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL517382
- Preferred name: PACIFICIN D
- Molecule type: Small molecule
- Molecular weight: 322.49
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 52.99
- LogP: 3.83
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-toxic

## Query Molecule B
- Canonical SMILES: C=C(C)C(CC[C@@]1(C)CC[C@]2(C)O[C@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OO
- Properties:
- ChEMBL ID: CHEMBL479884
- Preferred name: PACIFICIN E
- Molecule type: Small molecule
- Molecular weight: 338.49
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.22
- LogP: 4.33
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for inhibitory activity against HIV-1 infected C8166 cells.
- Assay organism: Homo sapiens
- Assay cell type: C8166
- Target name: C8166
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(CN)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL312705
- Molecule type: Small molecule
- Molecular weight: 266.26
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 138.87
- LogP: -0.23
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.44

## 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 EC50; relation =; value 40000; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: compound was evaluated for GH release in the rat
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL106593
- Preferred name: PRALMORELIN
- Molecule type: Protein
- Max clinical phase: 2
- Molecular weight: 817.99
- Heavy atoms: 60
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 256.42
- LogP: 1.75
- Rotatable bonds: 21
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)C1CCNCC1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL326035
- Molecule type: Small molecule
- Molecular weight: 798
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 197.54
- LogP: 3.57
- Rotatable bonds: 19
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 9.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human carbonic anhydrase I (hCA I)
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
- Properties:
- ChEMBL ID: CHEMBL95421
- Molecule type: Small molecule
- Molecular weight: 436.49
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 160.01
- LogP: -0.78
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.44

## 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 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: CC(=O)Nc1nnc(S(N)(=O)=O)s1
- Properties:
- ChEMBL ID: CHEMBL20
- Preferred name: ACETAZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 222.25
- Heavy atoms: 13
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.04
- LogP: -0.86
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Vasolrelaxant activity in guinea pig lung
- Assay organism: Cavia porcellus
- Assay tissue: Lung
- Target name: Molecular identity unknown
- Target type: UNKNOWN

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1893324
- Molecule type: Protein
- Molecular weight: 3325.85
- Heavy atoms: 234
- Hydrogen bond donors: 49
- Hydrogen bond acceptors: 48
- TPSA: 1458.69
- LogP: -15.64
- Rotatable bonds: 113
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## 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)C[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(N)=O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3275925
- Molecule type: Protein
- Molecular weight: 2672.18
- Heavy atoms: 188
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 37
- TPSA: 1207.56
- LogP: -13.39
- Rotatable bonds: 94
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of AKT in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
- Assay organism: Homo sapiens
- Assay cell type: U-266
- Target name: Serine/threonine-protein kinase AKT
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21
- Properties:
- ChEMBL ID: CHEMBL494089
- Preferred name: GSK-690693
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 425.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 137.14
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: CC[n+]1c(/C=C/N(C)c2ccccc2)n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc21
- Properties:
- ChEMBL ID: CHEMBL1186409
- Molecule type: Small molecule
- Molecular weight: 487.65
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 24.94
- LogP: 7.32
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 1
- Fraction Csp3: 0.1
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MDA-MB-231 cells assessed as appearance of horseshoe shaped nuclei at compound IC50 after 24 hrs by Hoechst 33242 staining-based fluorescence microscopic analysis
- 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: COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCN1CCN(C)CC1
- Properties:
- ChEMBL ID: CHEMBL4541732
- Molecule type: Unknown
- Molecular weight: 441.96
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.04
- LogP: 3.86
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## 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: COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCCN1CC(C)OC(C)C1
- Properties:
- ChEMBL ID: CHEMBL4589485
- Molecule type: Unknown
- Molecular weight: 456.97
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.03
- LogP: 4.72
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1