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: Antifungal activity against azole-resistant Candida albicans 030410 assessed as inhibition of fungal filamentation by measuring reduction in yeast-hypha transition at 32 ug/ml by microscopic analysis
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: CCc1ccc(-n2[se]c3ccccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5084537
- Molecule type: Unknown
- Molecular weight: 302.24
- Heavy atoms: 18
- Hydrogen bond acceptors: 1
- TPSA: 22
- LogP: 2.61
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.67

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

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

## Query Molecule B
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition of cell growth incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Oc1c(-c2cc(C(F)(F)F)n[nH]2)ccc(C#CCCN2CCOCC2)c1-c1ccc(Cl)c(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5505885
- Molecular weight: 543.9
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 61.38
- LogP: 6.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4320; units nM; pChEMBL 5.37

## Query Molecule B
- Canonical SMILES: Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
- Properties:
- ChEMBL ID: CHEMBL5518042
- Molecular weight: 561.31
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 8.38
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]CP-55940 binding to Cannabinoid receptor 1 in rat brain membranes
- Assay tissue: Brain
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL15848
- Preferred name: ANANDAMIDE
- Molecule type: Small molecule
- Molecular weight: 347.54
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.24
- Rotatable bonds: 16
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.3

## 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 Ki; relation =; value 22; units nM; pChEMBL 7.66

## Query Molecule B
- Canonical SMILES: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21
- Properties:
- ChEMBL ID: CHEMBL334533
- Preferred name: DEXANABINOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 386.58
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.69
- LogP: 6.22
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of EZH2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase EZH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21
- Properties:
- ChEMBL ID: CHEMBL5176169
- Molecular weight: 526.69
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.05
- LogP: 4.63
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.33

## 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: Cc1cc(C)c(CNC(=O)c2cc(NCCCCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)cc3c2cnn3C(C)C)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5418544
- Molecular weight: 821.45
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 163.98
- LogP: 7.75
- Rotatable bonds: 14
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.08

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 7.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells assessed as reduction in cell viability in dark incubated for 48 hrs under hypoxia condition by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc2c(c1)O/C(=C(/C#N)c1cc[n+](CC(F)(F)F)cc1)C=C2C
- Properties:
- ChEMBL ID: CHEMBL5084887
- Molecule type: Unknown
- Molecular weight: 414.45
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 5.11
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.3
- QED: 0.5

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

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

## Query Molecule B
- Canonical SMILES: CCCCCC[n+]1ccc(/C(C#N)=C2/C=C(C)c3ccc(N(CC)CC)cc3O2)cc1
- Properties:
- ChEMBL ID: CHEMBL5093065
- Molecule type: Unknown
- Molecular weight: 416.59
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 40.14
- LogP: 6.13
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.41
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human AsPC1 cells after 72 hrs by alamar-blue cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: ASPC1
- Target name: ASPC1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(NCc2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL514351
- Molecule type: Small molecule
- Molecular weight: 452.52
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 112.06
- LogP: 4.72
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6310; units nM; pChEMBL 5.2
- type IC50; relation =; value 6309.57; units nM; pChEMBL 5.2

## Query Molecule B
- Canonical SMILES: Cc1ccc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL475796
- Molecule type: Small molecule
- Molecular weight: 501.59
- Heavy atoms: 38
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 117.85
- LogP: 6.04
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on cell cycle distribution in human HepG2 cells assessed as decrease in S phase at 5 to 10 uM after 24 to 48 hrs by propidium iodide staining-based flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)c1ccc(C(=O)N/N=C/c2ccc(C(=O)NO)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3764525
- Molecule type: Small molecule
- Molecular weight: 326.36
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.03
- LogP: 1.64
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.44

## 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: C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL3764728
- Molecule type: Small molecule
- Molecular weight: 340.38
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.03
- LogP: 2.03
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]oxytocin from human oxytocin receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL582857
- Preferred name: NELIVAPTAN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 630.12
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 125.92
- LogP: 2.87
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 19; units nM; pChEMBL 7.72

## Query Molecule B
- Canonical SMILES: Br.COc1ccc(S(=O)(=O)N2c3ccccc3CCC2CCS(=O)(=O)N2CCC(NCC3CCCCC3)CC2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL1204126
- Molecule type: Small molecule
- Molecular weight: 700.76
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 105.25
- LogP: 5.15
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: T98G
- Target type: CELL-LINE
- Target organism: Homo sapiens

## 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: 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: C=C(C)C#C[C@]12O[C@H]1[C@@H]1OC(C)(C)[C@H](OC(C)=O)C[C@@]13O[C@H]3C2=O
- Properties:
- ChEMBL ID: CHEMBL5399499
- Molecular weight: 332.35
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 77.66
- LogP: 0.92
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human wild type S6K2 using RBER-CHKtide as substrate in presence of ATP by hotspot assay
- Assay organism: Homo sapiens
- Target name: Ribosomal protein S6 kinase beta-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
- Properties:
- ChEMBL ID: CHEMBL5570033
- Molecular weight: 437.84
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.3
- LogP: 5.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.48; units nM; pChEMBL 8.35

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL5571683
- Molecular weight: 506.73
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 112.3
- LogP: 6.32
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability incubated for 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1cccc(Cn2cc(CNC3=C(Cl)C(=O)c4cccnc4C3=O)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4566962
- Molecule type: Unknown
- Molecular weight: 404.82
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.56
- LogP: 2.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4920; units nM; pChEMBL 5.31

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 8.12
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of CYP450 (unknown origin) up to 33 uM
- Assay organism: Homo sapiens
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3310087
- Molecule type: Small molecule
- Molecular weight: 456.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 113.76
- LogP: 1.3
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CC(=O)N(C)C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3309905
- Molecule type: Small molecule
- Molecular weight: 412.42
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 104.53
- LogP: 1.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of Akt Ser473 phosphorylation in human Hep3B cells at 10 uM after 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Target name: RAC-alpha serine/threonine-protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC[C@@](N)(CO)CCc1ccc(OCCCCCC(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4171193
- Molecule type: Small molecule
- Molecular weight: 335.53
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 55.48
- LogP: 4.7
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.51

## 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: CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCc3cc4ccccc4[nH]3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4159290
- Molecule type: Small molecule
- Molecular weight: 457.62
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 66.15
- LogP: 5.05
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL611924
- Molecule type: Small molecule
- Molecular weight: 1211.32
- Heavy atoms: 84
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 12
- TPSA: 286.05
- LogP: 4.56
- Rotatable bonds: 18
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 5; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL200199
- Preferred name: BIPHALIN
- Molecule type: Small molecule
- Molecular weight: 909.01
- Heavy atoms: 66
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 12
- TPSA: 325.3
- LogP: -1.62
- Rotatable bonds: 22
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 8.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Angiotensin 2 binding to Angiotensin 2 receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Type-2 angiotensin II receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(Oc2ccccc2-c2ccc(CNc3nc(C(F)(F)F)nc4c3CCCC4)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL2205685
- Molecule type: Small molecule
- Molecular weight: 495.46
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 101.41
- LogP: 4.75
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: O=c1c(O)c(-c2ccccc2-c2ccc(CNc3cc(C(F)(F)F)cc4c3CCCC4)cc2)c1=O
- Properties:
- ChEMBL ID: CHEMBL5219534
- Molecular weight: 477.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.4
- LogP: 5.83
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.6