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: Inhibition of Cdk2
- Target name: Cyclin-dependent kinase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(=O)Nc1n[nH]c2c(F)c(Cl)c(-c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1086427
- Molecule type: Small molecule
- Molecular weight: 331.78
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 4.76
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3160; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
- Properties:
- ChEMBL ID: CHEMBL1095040
- Molecule type: Small molecule
- Molecular weight: 313.79
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.78
- LogP: 4.62
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiallodynic activity against CFA-induced mechanical allodynia CD1 mouse model assessed as increase in ipsilateral paw withdrawal threshold at 30 mg/kg, ip after 2.5 hrs post treatment by Von Frey test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2cc(F)ccc12
- Properties:
- ChEMBL ID: CHEMBL4467516
- Molecule type: Unknown
- Molecular weight: 396.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 58.93
- LogP: 5.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.35

## 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=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
- Properties:
- ChEMBL ID: CHEMBL4519310
- Molecule type: Unknown
- Molecular weight: 396.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 58.93
- LogP: 5.66
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Met kinase
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ccnc3[nH]cc(CO)c23)c(F)c1
- Properties:
- ChEMBL ID: CHEMBL499886
- Molecule type: Small molecule
- Molecular weight: 452.42
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 116.34
- LogP: 4.02
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- 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; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: Nc1nc(-c2c[nH]c3nccc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)cs1
- Properties:
- ChEMBL ID: CHEMBL502283
- Molecule type: Small molecule
- Molecular weight: 520.52
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 135.02
- LogP: 5.23
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against cGMP inhibited Phosphodiesterase 3, isolated from guinea pig ventricular tissue
- Assay organism: Cavia porcellus
- Target name: Phosphodiesterase 3
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCc1nc(NCc2ccccc2)c2sccc2n1
- Properties:
- ChEMBL ID: CHEMBL30379
- Molecule type: Small molecule
- Molecular weight: 297.43
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 37.81
- LogP: 4.65
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.01
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 97000; units nM; pChEMBL 4.01

## Query Molecule B
- Canonical SMILES: O=c1c2cccnc2c(-c2cccc(Cl)c2)nn1Cc1ccncc1
- Properties:
- ChEMBL ID: CHEMBL414613
- Molecule type: Small molecule
- Molecular weight: 348.79
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.67
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Caulobacter crescentus PleD using 100 uM GTP substrate
- Assay organism: Caulobacter vibrioides
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2CCCn2cc(Cn3cnc4c(=O)[nH]c(N)nc43)nn2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL3623653
- Molecule type: Small molecule
- Molecular weight: 423.4
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 209.89
- LogP: -1.55
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17500; units nM; pChEMBL 4.76

## Query Molecule B
- Canonical SMILES: Nc1nc(Cl)c2ncn(CCCn3cc(Cn4cnc5c(Cl)nc(N)nc54)nn3)c2n1
- Properties:
- ChEMBL ID: CHEMBL3623655
- Molecule type: Small molecule
- Molecular weight: 460.29
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 169.95
- LogP: 1.17
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus at 20 ug/9 mm disk by agar diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: C/C=C/C=C/C(=O)[C@@H]1[C@@H]([C@@H]2OC(=O)C(C)=C2O)[C@H]2\C(=C(O)/C=C/C=C/C)C(=O)[C@]1(C)C(=O)[C@@]2(C)O
- Properties:
- ChEMBL ID: CHEMBL463124
- Preferred name: BISORBIBUTENOLIDE
- Molecule type: Small molecule
- Molecular weight: 482.53
- Heavy atoms: 35
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 138.2
- LogP: 3.16
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.17

## 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: C/C=C/C=C/C(=O)C1=C[C@@]2(C)[C@H]3C(C(=O)/C=C/C=C/C)=C(O)C(C)=C(O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O
- Properties:
- ChEMBL ID: CHEMBL464576
- Preferred name: BISVERTINOLONE
- Molecule type: Small molecule
- Molecular weight: 496.56
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 141.36
- LogP: 3.41
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]methylspiperone from human dopamine D4 receptor expressed in CHO cells
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: D(4) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL42
- Preferred name: CLOZAPINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 326.83
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 30.87
- LogP: 3.72
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 17; units nM; pChEMBL 7.77

## Query Molecule B
- Canonical SMILES: NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3409256
- Molecule type: Small molecule
- Molecular weight: 518.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.87
- LogP: 3.57
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.15
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: DCN1-like protein 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL4099097
- Molecule type: Small molecule
- Molecular weight: 447.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 35.58
- LogP: 6.39
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.53

## 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: CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
- Properties:
- ChEMBL ID: CHEMBL4463442
- Molecule type: Unknown
- Molecular weight: 482.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 67.23
- LogP: 4.93
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mycobacterium tuberculosis PtpA
- Assay organism: Mycobacterium tuberculosis
- Target name: Low molecular weight protein-tyrosine phosphatase A
- Target type: SINGLE PROTEIN
- Target organism: Mycobacterium tuberculosis

## Reference Molecule A
- Canonical SMILES: O=C(NCC(F)(F)F)c1ccc(C(F)(F)P(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1081937
- Molecule type: Small molecule
- Molecular weight: 333.15
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 86.63
- LogP: 2.21
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 49700; units nM; pChEMBL 4.3

## Query Molecule B
- Canonical SMILES: O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL1081578
- Molecule type: Small molecule
- Molecular weight: 463.22
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 86.63
- LogP: 5.2
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability 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: CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(CNc4ccccc4F)O[C@H](C4=CCOC4=O)C[C@H]32)[C@]1(C)CO[Si](C(C)C)(C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4204138
- Molecule type: Small molecule
- Molecular weight: 657.94
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.09
- LogP: 8.2
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21020; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: COc1ccc(NC[C@]23CC[C@@H]4[C@](C)(CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]2C[C@@H](C2=CCOC2=O)O3)cc1OC
- Properties:
- ChEMBL ID: CHEMBL4209158
- Molecule type: Small molecule
- Molecular weight: 782.06
- Heavy atoms: 56
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 101.55
- LogP: 7.47
- Rotatable bonds: 12
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NDH2 in Mycobacterium smegmatis (MC2) 155 membranes assessed NADH oxidation relative to control
- Assay organism: Mycolicibacterium smegmatis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
- Properties:
- ChEMBL ID: CHEMBL422
- Preferred name: TRIFLUOPERAZINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 407.51
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 9.72
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60070; units nM; pChEMBL 4.22

## Query Molecule B
- Canonical SMILES: [Cl-].c1ccc([P+](CCCN2c3ccccc3Sc3ccccc32)(c2ccccc2)c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3334699
- Molecule type: Small molecule
- Molecular weight: 538.1
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 3.24
- LogP: 4.68
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 4.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 9 using p-nitrophenyl acetate as substrate by UV-VIS spectrophotometric analysis
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=S)Nc2ccc3ncnc(Nc4cccc(C(F)(F)F)c4)c3c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4857605
- Molecule type: Unknown
- Molecular weight: 546.6
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 122.03
- LogP: 4.57
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 312.8; units nM; pChEMBL 6.5

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc(Nc3cccc(C(F)(F)F)c3)c2cc1OCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4853833
- Molecule type: Unknown
- Molecular weight: 589.6
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 145.53
- LogP: 5.24
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Caspase-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCSCC3)cc21
- Properties:
- ChEMBL ID: CHEMBL490851
- Molecule type: Small molecule
- Molecular weight: 519.44
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 105.27
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5350; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCSCC4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL490850
- Molecule type: Small molecule
- Molecular weight: 480.57
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 114.5
- LogP: 2.78
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition DPP4 in human HCEC cell extracts using Gly-Pro-AMC substrate at 100 uM incubated for 30 mins by fluorimetric assay
- Assay organism: Homo sapiens
- Assay cell type: HCEC
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1)c1ccccc1C(=O)N1CCCC1
- Properties:
- ChEMBL ID: CHEMBL2159746
- Molecule type: Small molecule
- Molecular weight: 308.38
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.94

## 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: O=C(NCc1ccccc1)c1ccccc1C(=O)N1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL2159747
- Molecule type: Small molecule
- Molecular weight: 322.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 49.41
- LogP: 3.24
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.98

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Photo-oxidation of HSA assessed as oxidative damage at 10 uM irradiated with white LED light at 15 mins interval for 60 mins by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Albumin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4cccs4)s3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4782847
- Molecule type: Unknown
- Molecular weight: 409.58
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 3.24
- LogP: 8.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.28

## 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=C(O)CCc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
- Properties:
- ChEMBL ID: CHEMBL4780109
- Molecule type: Unknown
- Molecular weight: 481.64
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 40.54
- LogP: 8.63
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1