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: Induction of p53 transcriptional activation in human p53 +/+ HCT116 cells assessed as PUMA transactivation at 10 uM after 24 hrs by dual-luciferase reporter assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: Cellular tumor antigen p53
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL191334
- Preferred name: NUTLIN-3
- Molecule type: Small molecule
- Molecular weight: 581.5
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 83.47
- LogP: 5.89
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.39

## 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: O=C1Nc2ccc(Br)cc2[C@]12ON=C(c1cccc(Cl)c1)N2c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3797570
- Molecule type: Small molecule
- Molecular weight: 489.16
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 53.93
- LogP: 5.76
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Target name: Enterococcus faecalis
- Target type: ORGANISM
- Target organism: Enterococcus faecalis

## Reference Molecule A
- Canonical SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL174
- Preferred name: AMPICILLIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 112.73
- LogP: 0.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- 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 MIC; comment Active

## Query Molecule B
- Canonical SMILES: O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL564903
- Molecule type: Small molecule
- Molecular weight: 454.96
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.11
- LogP: 4.98
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Pseudomonas aeruginosa LecA by ITC method
- Assay organism: Pseudomonas aeruginosa
- Target name: PA-I galactophilic lectin
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@@H](OCCOCCOCCn2cc(COc3c4cc(C(C)(C)C)cc3Cc3cc(C(C)(C)C)cc(c3OCc3cn(CCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(C(C)(C)C)cc(c3OCc3cn(CCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)Cc3cc(C(C)(C)C)cc(c3OCc3cn(CCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)nn3)C4)nn2)[C@H](O)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL3358626
- Molecule type: Small molecule
- Molecular weight: 2134.44
- Heavy atoms: 151
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 43
- TPSA: 610.89
- LogP: 0.66
- Rotatable bonds: 55
- Ring count: 13
- Aromatic rings: 8
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 176; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL467773
- Molecule type: Small molecule
- Molecular weight: 194.18
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 99.38
- LogP: -2.57
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against hyperoxaluric-primary hepatocyte isolated from Agxt1-knockdown PH1 C57BL/6 mouse assessed as cell death at 10 uM by MTS assay
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: N.N.O=C(O)c1cc(-c2ccc(CN(Cc3ccccc3)Cc3ccc(-c4ccc(O)c(C(=O)O)c4)o3)o2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL5180187
- Molecular weight: 573.6
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 214.58
- LogP: 6.54
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.11

## 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: O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
- Properties:
- ChEMBL ID: CHEMBL4247590
- Molecule type: Small molecule
- Molecular weight: 232.19
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 2.16
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Chloride anion exchanger
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5092233
- Molecule type: Unknown
- Molecular weight: 411.84
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.92
- LogP: 5.28
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5402004
- Molecular weight: 420.81
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 103.78
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Mcl-1 by competitive fluorescence polarization assay
- Target name: Induced myeloid leukemia cell differentiation protein Mcl-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1940662
- Molecule type: Small molecule
- Molecular weight: 627.75
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 176.61
- LogP: 4.41
- Rotatable bonds: 14
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1940680
- Molecule type: Small molecule
- Molecular weight: 612.71
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 164.58
- LogP: 4.72
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human HCC1143 cells after 3 to 7 days by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCC1143
- Target name: HCC1143
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C/C=C\[C@H](C)[C@H](OC(=O)NCCCNC(=O)c1ccc(N=[N+]=[N-])cc1)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL1822922
- Molecule type: Small molecule
- Molecular weight: 796.02
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 223.41
- LogP: 6.69
- Rotatable bonds: 22
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- 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(=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: 0.16

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viability after 2 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NCI-H460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)nn(C[N+](C)(C)Cc3c(-c4ccccc4)nc([N+](=O)[O-])n3C)c12.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4441197
- Molecule type: Unknown
- Molecular weight: 733.62
- Heavy atoms: 49
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 132.77
- LogP: 2.22
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12; units nM; pChEMBL 7.92

## Query Molecule B
- Canonical SMILES: CC#Cc1c(OC)ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)nn(C[N+](C)(C)Cc3c(CC)nc([N+](=O)[O-])n3C)c12.[Br-]
- Properties:
- ChEMBL ID: CHEMBL4435925
- Molecule type: Unknown
- Molecular weight: 685.58
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 132.77
- LogP: 1.12
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 7.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against JEV SA14-14-2 infected in hamster BHK-21 cells assessed as reduction in viral replication by plaque formation assay
- Assay organism: Japanese encephalitis virus
- Assay cell type: BHK-21
- Target name: Japanese encephalitis virus
- Target type: ORGANISM
- Target organism: Japanese encephalitis virus

## Reference Molecule A
- Canonical SMILES: CCCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1
- Properties:
- ChEMBL ID: CHEMBL4531719
- Molecule type: Unknown
- Molecular weight: 349.44
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 71.84
- LogP: 4.56
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.68

## 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 EC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Cc1ccccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL2011807
- Molecule type: Small molecule
- Molecular weight: 271.28
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 84.27
- LogP: 3.55
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]IOXY from human recombinant kappa opioid receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CC[C@@]23C[C@@H]1CC[C@H]2Oc1ccc(O)cc13
- Properties:
- ChEMBL ID: CHEMBL517866
- Molecule type: Small molecule
- Molecular weight: 245.32
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 2.28
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.76

## 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 Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Oc1cccc2c1O[C@H]1CN(CCc3ccccc3)[C@@H]3CCC[C@]21C3
- Properties:
- ChEMBL ID: CHEMBL455905
- Molecule type: Small molecule
- Molecular weight: 335.45
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 3.89
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.92

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antileishmanial activity against Leishmania donovani MHOM/IN/80/Dd8 amastigotes infected in golden hamster assessed as inhibition of parasite multiplication at 50 mg/kg, ip for 5 days measured on day 7 by Giemsa staining
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: CSC(=CC(=O)/C=C/c1ccccc1Cl)SC
- Properties:
- ChEMBL ID: CHEMBL2159430
- Molecule type: Small molecule
- Molecular weight: 284.83
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 17.07
- LogP: 4.49
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.74

## 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: CSC(=CC(=O)/C=C/c1ccc(-n2ccnc2)cc1)SC
- Properties:
- ChEMBL ID: CHEMBL2159578
- Molecule type: Small molecule
- Molecular weight: 316.45
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 34.89
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Platelet-derived growth factor receptor
- Target name: Platelet-derived growth factor receptor
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2ncc(NC3CCC(C(N)=O)CC3)nc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL106878
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.36
- LogP: 2.1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 930; units nM; pChEMBL 6.03

## Query Molecule B
- Canonical SMILES: COc1cc2ncc(Nc3ccccc3)nc2cc1OC
- Properties:
- ChEMBL ID: CHEMBL105364
- Molecule type: Small molecule
- Molecular weight: 281.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 3.39
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 8.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of PKC-beta1 translocation from cytosol to plasma membrane in human platelet at 1 to 10 uM measured after 1 min by Western blot analysis
- Assay organism: Homo sapiens
- Target name: Protein kinase C beta type
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(C)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
- Properties:
- ChEMBL ID: CHEMBL4071723
- Molecule type: Small molecule
- Molecular weight: 414.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 3.36
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.41

## 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(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
- Properties:
- ChEMBL ID: CHEMBL170518
- Preferred name: PROSTRATIN
- Molecule type: Small molecule
- Molecular weight: 390.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 104.06
- LogP: 1.53
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HSP90 in mouse EO771 cells assessed as change in CDK4 level at 7.5 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: EO771
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL5394184
- Molecular weight: 729.96
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 139.83
- LogP: 4.91
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.24

## 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: CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL5421083
- Molecular weight: 681.91
- Heavy atoms: 48
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 139.83
- LogP: 4.32
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human neuronal Nitric Oxide Synthase
- Target name: Nitric oxide synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=N)NCCOC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL155129
- Molecule type: Small molecule
- Molecular weight: 189.22
- Heavy atoms: 13
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.43
- LogP: -1
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11600; units nM; pChEMBL 4.94

## Query Molecule B
- Canonical SMILES: CC(=N)NCC[S+]([O-])C[C@@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL157958
- Molecule type: Small molecule
- Molecular weight: 221.28
- Heavy atoms: 14
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 122.26
- LogP: -1.27
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.17