jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Reversible inhibition of recombinant His6-tagged Kif15 (N700 residues) (unknown origin) expressed in HeLa cells assessed as reduction in Alexa-594 labelled microtubule gliding at 10 uM treated for 1 min followed by compound washout and measured every 2 secs for 1 min by epifluorescence microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Kinesin-like protein KIF15
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL73157
- Molecule type: Small molecule
- Molecular weight: 400.22
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.54
- LogP: 5.02
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## 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: CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C
- Properties:
- ChEMBL ID: CHEMBL4540278
- Molecule type: Unknown
- Molecular weight: 430.49
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 123.15
- LogP: 2.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by beta scintillation counting
- Assay organism: Rattus norvegicus
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COCC[C@@H]1C[C@H]1c1cncc(OC[C@@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2024095
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.38
- LogP: 1.96
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.2; units nM; pChEMBL 8.21

## Query Molecule B
- Canonical SMILES: COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2024094
- Molecule type: Small molecule
- Molecular weight: 262.35
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 43.38
- LogP: 1.96
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 9.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 72 hrs by MTS 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: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3415964
- Molecule type: Small molecule
- Molecular weight: 468.52
- Heavy atoms: 34
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 188.01
- LogP: 1.48
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CEM/ADR5000 cells assessed as reduction in cell viability after 72 hrs by resazurin reduction assay
- Assay organism: Homo sapiens
- Assay cell type: ADR5000
- Target name: ADR5000 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2c3c(n4ccc5cc(O)c(OC)cc5c24)C(=O)c2cc(O)c(OC)cc2-3)ccc1O
- Properties:
- ChEMBL ID: CHEMBL4215587
- Molecule type: Small molecule
- Molecular weight: 483.48
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 109.86
- LogP: 5.11
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 172; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TEAD1 (unknown origin) transfected in human HEK293 cells co-transfected with renilla plasmid assessed as maximum inhibition of transcriptional activity at 10 uM incubated for 24 hrs by dual Glo-luciferase reporter assay relative to control
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Transcriptional enhancer factor TEF-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1Nc1cccc(C(F)(F)F)c1)CN(C#N)C2
- Properties:
- ChEMBL ID: CHEMBL5405832
- Molecular weight: 333.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 48.29
- LogP: 4.25
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.85

## 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: N#CN1Cc2ccc(F)c(Nc3cccc(C(F)(F)F)c3)c2C1
- Properties:
- ChEMBL ID: CHEMBL5432067
- Molecular weight: 321.28
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 39.06
- LogP: 4.38
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human RD cells assessed as inhibition of cell growth incubated for 144 hrs
- Assay organism: Homo sapiens
- Assay cell type: RD
- Target name: RD
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccc5ccccc5c4)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5178765
- Molecular weight: 528.7
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 5.24
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.26

## 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: C#CCN(C)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2cc(OC)c(OC)cc2n1
- Properties:
- ChEMBL ID: CHEMBL5198334
- Molecular weight: 502.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 4.09
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.85
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TAK1 in RA patient-derived synovial fibroblasts assessed as inhibition of TNFalpha-induced cytokine secretion at 3 uM preincubated for 3 hrs followed by TNFalpha stimulation measured after 18 hrs by sandwich immunoassay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase kinase kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4125960
- Molecule type: Small molecule
- Molecular weight: 537.59
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.49
- LogP: 6.07
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.3

## 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=CC(=O)Nc1ccccc1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL3884960
- Molecule type: Small molecule
- Molecular weight: 464.96
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 82.62
- LogP: 4.54
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of TGFbeta1-induced epithelial-mesenchymal transition in human SNU182 cells assessed as reduction in MMP2 mRNA expression at 12.5 uM preincubated for 2 hrs followed by TGFbeta1 addition measured after 48 hrs by qRT-PCR method
- Assay organism: Homo sapiens
- Assay cell type: SNU-182
- Target name: SNU-182
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c2ccccc2c2cc(/C=C/C(=O)CCc3ccc(O)c(OC)c3)ccc21
- Properties:
- ChEMBL ID: CHEMBL4064692
- Molecule type: Small molecule
- Molecular weight: 399.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.46
- LogP: 5.74
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.4

## 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: CCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL25948
- Preferred name: SHOGAOL
- Molecule type: Small molecule
- Molecular weight: 276.38
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.04
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of GSK3-beta (unknown origin) incubated for 60 mins by ATP-Glo luminescent assay
- Assay organism: Homo sapiens
- Target name: Glycogen synthase kinase-3 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
- Properties:
- ChEMBL ID: CHEMBL4849247
- Molecule type: Unknown
- Molecular weight: 309.33
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.08
- LogP: 2.85
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.73

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 70; units nM; pChEMBL 7.16

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparasitic activity against Eimera tenella infected in chickens given ad libitum at 100 ppm fed with diet
- Assay organism: Eimeria tenella
- Target name: Eimeria tenella
- Target type: ORGANISM
- Target organism: Eimeria tenella

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc(OCC(O)C(C)(C)O)c1O
- Properties:
- ChEMBL ID: CHEMBL457810
- Preferred name: TENELLONE A
- Molecule type: Small molecule
- Molecular weight: 442.51
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.29
- LogP: 3.47
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.27

## 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: CC(C)=CCc1ccc(O)c(C=O)c1C(=O)c1cc(C)cc2c1OC(C(C)(C)O)CO2
- Properties:
- ChEMBL ID: CHEMBL515063
- Preferred name: TENELLONE B
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 4.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
- Assay organism: Rattus norvegicus
- Target name: Ionotropic glutamate receptor NMDA 1/2D
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4093976
- Molecule type: Small molecule
- Molecular weight: 493
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.24
- LogP: 5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Br)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4064718
- Molecule type: Small molecule
- Molecular weight: 537.45
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.24
- LogP: 5.11
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytoprotective activity against 100 uM t-BHP-induced oxidative stress in human HepG2 cells assessed as cell viability preincubated for 1 hr followed by t-BHP addition measured after 3 hrs by CCK-8 assay (Rvb = 22%)
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)Oc2cc3oc(=O)ccc3cc2CC1O
- Properties:
- ChEMBL ID: CHEMBL4129793
- Molecule type: Small molecule
- Molecular weight: 246.26
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 1.87
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.72

## 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(/C=C/C(=O)OC2Cc3c(ccc4ccc(=O)oc34)OC2(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL4127487
- Molecule type: Small molecule
- Molecular weight: 406.43
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.97
- LogP: 4.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PKC in human platelet assessed as inhibition of diC8-induced p47 phosphorylation pre-incubated for 1 min followed by diC8 stimulation and measured after 30 sec by autoradiographic analysis
- Assay organism: Homo sapiens
- Assay cell type: Platelet
- Target name: Protein kinase C (PKC)
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL7463
- Preferred name: GF-109203
- Molecule type: Small molecule
- Molecular weight: 412.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 70.13
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL388978
- Preferred name: STAUROSPORINE
- Molecule type: Small molecule
- Molecular weight: 466.54
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 69.45
- LogP: 4.35
- Rotatable bonds: 2
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of LPS-induced MCP1 production in PBMC (unknown origin)
- Assay organism: Not specified
- Assay cell type: PBMC
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCNC(=O)c1cc(Cc2cccc3[nH]ccc23)nc(-c2cn(C)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4856853
- Molecule type: Unknown
- Molecular weight: 360.42
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.49
- LogP: 2.7
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25.12; units nM; pChEMBL 7.6

## Query Molecule B
- Canonical SMILES: CCNC(=O)c1ccc(OCc2cccc(C)n2)c(-c2cn(C)nn2)c1
- Properties:
- ChEMBL ID: CHEMBL4856289
- Molecule type: Unknown
- Molecular weight: 351.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.93
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Partial agonist activity at human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNc1nn2c(CCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1922628
- Molecule type: Small molecule
- Molecular weight: 373.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.6
- LogP: 2.02
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33.88; units nM; pChEMBL 7.47

## Query Molecule B
- Canonical SMILES: CNc1nn2c(CCN)cc(C)nc2c1S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1922627
- Molecule type: Small molecule
- Molecular weight: 345.43
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.38
- LogP: 1.41
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 8.51