jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPDE from delta opioid receptor
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC[C@H](Cc1ccccc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL213416
- Molecule type: Small molecule
- Molecular weight: 518.75
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 62.21
- LogP: 3.88
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17799; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: CNC[C@@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
- Properties:
- ChEMBL ID: CHEMBL387368
- Molecule type: Small molecule
- Molecular weight: 518.75
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 62.21
- LogP: 3.88
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in BALB/c mouse assessed as effect on PLT level at 68 mg/kg, ip measured on day 14
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5624830
- Molecular weight: 511.55
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 70.47
- LogP: 4.57
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.53

## 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: Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(N2CCN(C(=O)C3CC3)CC2)c1
- Properties:
- ChEMBL ID: CHEMBL5630107
- Molecular weight: 527.55
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 79.7
- LogP: 4.45
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at kappa opioid receptor in guinea pig ileum assessed as electric field-stimulated response
- Assay organism: Cavia porcellus
- Assay tissue: Ileum
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL2032447
- Molecule type: Protein
- Molecular weight: 552.72
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 182.43
- LogP: 0.91
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.22; units nM; pChEMBL 9.66

## Query Molecule B
- Canonical SMILES: CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(CC(=O)NCCOCCOCC(=O)NCC(=O)NCc2cn(-c3ccc(C(=O)Nc4ccc(CCC(=O)N5CCC5=O)cc4)cc3)nn2)CC1
- Properties:
- ChEMBL ID: CHEMBL2032452
- Molecule type: Small molecule
- Molecular weight: 1281.53
- Heavy atoms: 93
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 16
- TPSA: 362.6
- LogP: 2.16
- Rotatable bonds: 37
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 9.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Ichthyotoxicity against Gambusia affinis at 10 ppm
- Assay organism: Gambusia affinis
- Target name: Gambusia affinis
- Target type: ORGANISM
- Target organism: Gambusia affinis

## Reference Molecule A
- Canonical SMILES: CC1(C)CCC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H](C=O)C(C=O)=CC[C@H]4[C@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL487599
- Molecule type: Small molecule
- Molecular weight: 384.56
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.21
- LogP: 5.17
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.62

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

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL487598
- Molecule type: Small molecule
- Molecular weight: 428.61
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 52.6
- LogP: 5.7
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-kit (unknown origin) autophosphorylation using [gamma32P]ATP measured after 30 mins by acrylamide gel electrophoresis
- Assay organism: Homo sapiens
- Target name: Mast/stem cell growth factor receptor Kit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2[nH]c3ncnc(N4CCN(C(=S)NCc5ccc6c(c5)OCO6)CC4)c3c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL3914378
- Molecule type: Small molecule
- Molecular weight: 506.59
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 97
- LogP: 3.05
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1198; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
- Properties:
- ChEMBL ID: CHEMBL1642
- Preferred name: IMATINIB MESYLATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 589.72
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 140.65
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activation of human metabotropic glutamate 8 receptor expressed in golden hamster AV12-664 cells
- Assay organism: Homo sapiens
- Target name: Metabotropic glutamate receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CCP(=O)(O)O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL33567
- Molecule type: Small molecule
- Molecular weight: 183.1
- Heavy atoms: 11
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 120.85
- LogP: -1.03
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.41

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

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL143210
- Molecule type: Small molecule
- Molecular weight: 239.18
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 137.92
- LogP: 0.17
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of KDM5C catalytic domain (1 -764 aa) (unknown origin) expressed in Sf9 cells using H3K4Me3 peptide as substrate by RFMS assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Lysine-specific demethylase 5C
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]c(Oc2ccc(Cl)c(O)c2)nc2cnccc12
- Properties:
- ChEMBL ID: CHEMBL3770740
- Molecule type: Small molecule
- Molecular weight: 289.68
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 88.1
- LogP: 2.47
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 199.53; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2ncccc12
- Properties:
- ChEMBL ID: CHEMBL3770732
- Molecule type: Small molecule
- Molecular weight: 319.32
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.69
- LogP: 2.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human LO2 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: L02
- Target name: L02
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)/C(C)=C/c2ccc(OC)c(O)c2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL4435220
- Molecule type: Unknown
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 68.65
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 914; units nM; pChEMBL 6.04

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C(\C)C(=O)c2cc(C)nc3ccccc23)cc1O
- Properties:
- ChEMBL ID: CHEMBL4464499
- Molecule type: Unknown
- Molecular weight: 333.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.42
- LogP: 4.54
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Acute toxicity in Mus musculus albino (mouse) assessed as alertness, touch response, and restlessness at 10 to 2000 mg/kg, po after 24 hr
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCc1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1
- Properties:
- ChEMBL ID: CHEMBL2236033
- Molecule type: Small molecule
- Molecular weight: 596.45
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 124.53
- LogP: 6.49
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.08

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

## Query Molecule B
- Canonical SMILES: C[C@H](c1ccc(-c2ccccc2)c(F)c1)c1nnc(SCC(=O)c2cc3ccccc3oc2=O)o1
- Properties:
- ChEMBL ID: CHEMBL2236034
- Molecule type: Small molecule
- Molecular weight: 486.52
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 86.2
- LogP: 6.11
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: C=CCN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL412922
- Molecule type: Protein
- Molecular weight: 639.8
- Heavy atoms: 47
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 153.86
- LogP: 2.63
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 2.57; units nM; pChEMBL 8.59

## Query Molecule B
- Canonical SMILES: C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
- Properties:
- ChEMBL ID: CHEMBL115730
- Molecule type: Small molecule
- Molecular weight: 405.59
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 5.2
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against CHO cells by MTT assay
- Assay organism: Cricetulus griseus
- Assay cell type: CHO
- Target name: CHO
- Target type: CELL-LINE
- Target organism: Cricetulus griseus

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccc(CNc2ccnc3cc(C#N)ccc23)cc1)Cc1ccccn1
- Properties:
- ChEMBL ID: CHEMBL4085853
- Molecule type: Small molecule
- Molecular weight: 393.49
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.84
- LogP: 4.75
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11200; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
- Properties:
- ChEMBL ID: CHEMBL50588
- Preferred name: EMETINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 480.65
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 52.19
- LogP: 4.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 7.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by microplate reader assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc3c4ccccc4c(NCCCCCCC(=O)NO)nn3c(=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL5091856
- Molecule type: Unknown
- Molecular weight: 419.49
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.62
- LogP: 3.57
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16.3; units nM; pChEMBL 7.79

## Query Molecule B
- Canonical SMILES: O=C(CCCCCCNc1nn2c(=O)c3cc(F)ccc3nc2c2ccccc12)NO
- Properties:
- ChEMBL ID: CHEMBL5093737
- Molecule type: Unknown
- Molecular weight: 423.45
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 108.62
- LogP: 3.4
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 7.27
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant caspase 6 using Ac-VEID-AMC substrate assessed as accumulation of cleaved fluorogenic product
- Assay organism: Homo sapiens
- Target name: Caspase-6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)cc(F)c21
- Properties:
- ChEMBL ID: CHEMBL3359202
- Molecule type: Small molecule
- Molecular weight: 398.46
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.99
- LogP: 1.95
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 78900; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1cc(F)c2c(c1)C(=O)C(=O)N2CCCF
- Properties:
- ChEMBL ID: CHEMBL3359203
- Molecule type: Small molecule
- Molecular weight: 402.42
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 83.99
- LogP: 1.51
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.86

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Repolarization of tolbutamide-depolarized beta-TC3 cells
- Assay organism: Mus musculus
- Assay cell type: Beta-TC3
- Target name: Beta-TC3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1(NC2=NS(=O)(=O)c3sc(Cl)cc3N2)CC1
- Properties:
- ChEMBL ID: CHEMBL135191
- Preferred name: TIFENAZOXIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 291.79
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 70.56
- LogP: 2.01
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 500; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
- Properties:
- ChEMBL ID: CHEMBL181
- Preferred name: DIAZOXIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 230.68
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 58.53
- LogP: 1.68
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
- Assay organism: Homo sapiens
- Target name: CDK8/Cyclin C
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(C(=O)Oc2cnccc2C2CCN(c3ccccc3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5193689
- Molecular weight: 402.49
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.66
- LogP: 5.08
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.84
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 144.1; units nM; pChEMBL 6.84

## Query Molecule B
- Canonical SMILES: CCOc1ccc(C(=O)Oc2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5193466
- Molecular weight: 243.26
- Heavy atoms: 18
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 48.42
- LogP: 2.7
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.42