jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TCPTP (unknown origin)
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCNS(=O)(=O)C(Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL2375441
- Molecule type: Small molecule
- Molecular weight: 445.5
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 138.6
- LogP: 2.85
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 33400; units nM; pChEMBL 4.48

## Query Molecule B
- Canonical SMILES: O=C(O)C(=O)Nc1ccc(CC(c2nc3ccccc3o2)S(=O)(=O)N(Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL2375446
- Molecule type: Small molecule
- Molecular weight: 705.63
- Heavy atoms: 49
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 129.81
- LogP: 7.2
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition of cell proliferation incubated for 4 days by Celltiter glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-468
- Target name: MDA-MB-468
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4455382
- Molecule type: Unknown
- Molecular weight: 356.43
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 28820; units nM; pChEMBL 4.54

## Query Molecule B
- Canonical SMILES: O=C(Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1)N1CCN(CCCC23CC4CC(CC(C4)C2)C3)CC1
- Properties:
- ChEMBL ID: CHEMBL5429896
- Molecular weight: 573.79
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 54.26
- LogP: 6.91
- Rotatable bonds: 8
- Ring count: 9
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]spiperone from rat dopamine D3 receptor after 60 mins
- Assay organism: Rattus norvegicus
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL497749
- Molecule type: Small molecule
- Molecular weight: 439.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 61.88
- LogP: 3.34
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 101; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL25236
- Preferred name: BP-897
- Molecule type: Small molecule
- Molecular weight: 417.55
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 44.81
- LogP: 4.18
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: DIZ
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Proteus vulgaris NCIM 2027 at 500 ug/disk after 24 hrs by disk diffusion method
- Assay organism: Proteus vulgaris
- Target name: Proteus vulgaris
- Target type: ORGANISM
- Target organism: Proteus vulgaris

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1ccccc1O
- Properties:
- ChEMBL ID: CHEMBL473416
- Molecule type: Small molecule
- Molecular weight: 369.46
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.33
- LogP: 5.75
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.57

## 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 DIZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CC1(C)CC(=O)C2=C(C1)Nc1c(ccc3ccccc13)C2c1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL470517
- Molecule type: Small molecule
- Molecular weight: 387.91
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.1
- LogP: 6.69
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.5

## 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 HDAC2 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1
- Properties:
- ChEMBL ID: CHEMBL3655950
- Molecule type: Small molecule
- Molecular weight: 270.29
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.14
- LogP: 1.7
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 128; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL2179618
- Preferred name: NEXTURASTAT A
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.67
- LogP: 3.64
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]nisoxetine from human NET receptor
- Assay organism: Homo sapiens
- Target name: Sodium-dependent noradrenaline transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1cccc(F)c1-n1nc(OC2CCNCC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL1836644
- Molecule type: Small molecule
- Molecular weight: 329.35
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 39.08
- LogP: 3.43
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.8; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: Oc1cccc(F)c1-n1nc(OC2CCNCC2)c2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL1836646
- Molecule type: Small molecule
- Molecular weight: 331.39
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 59.31
- LogP: 2.73
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Pre-emergence herbicidal activity against s-triazine-resistant Poa annua at 0.1 kg/ha after 14 days by pot test
- Assay organism: Poa annua
- Target name: Poa annua
- Target type: ORGANISM
- Target organism: Poa annua

## Reference Molecule A
- Canonical SMILES: CCNc1nc(Cl)nc(NC(C)C)n1
- Properties:
- ChEMBL ID: CHEMBL15063
- Preferred name: ATRAZINE
- Molecule type: Small molecule
- Molecular weight: 215.69
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.73
- LogP: 1.78
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.8

## 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: CCNc1nc(NCC)nc(SC)n1
- Properties:
- ChEMBL ID: CHEMBL1888800
- Preferred name: SIMETRYN
- Molecule type: Small molecule
- Molecular weight: 213.31
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.73
- LogP: 1.46
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory constant against human purified Coagulation factor Xa (fXa)
- Assay organism: Homo sapiens
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL362184
- Molecule type: Small molecule
- Molecular weight: 627.63
- Heavy atoms: 46
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 5
- TPSA: 175.9
- LogP: 5.97
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.07

## 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 Ki; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: N=C(N)c1ccc2scc([C@@H](Cc3ccccc3)C(=O)Nc3ccc4ncsc4c3)c2c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL181116
- Molecule type: Small molecule
- Molecular weight: 570.62
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 129.16
- LogP: 6.39
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human transglutaminase 2 using ZGBC as a substrate after 30 to 60 mins by fluorometric assay
- Assay organism: Homo sapiens
- Target name: Protein-glutamine gamma-glutamyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1Nc2cccc(Br)c2/C1=C\C(=O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1770539
- Molecule type: Small molecule
- Molecular weight: 329.15
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.06
- LogP: 3.06
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: O=C(/C=C1/C(=O)N(Cc2ccccc2)c2cccc(Cl)c21)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL1770531
- Molecule type: Small molecule
- Molecular weight: 374.83
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 50.27
- LogP: 4.55
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to LSD1 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Lysine-specific histone demethylase 1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(NCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL1232432
- Molecule type: Small molecule
- Molecular weight: 478.64
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 74.78
- LogP: 4.09
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.61
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 243; units nM; pChEMBL 6.61

## Query Molecule B
- Canonical SMILES: CN(C)CCCNc1nc(NC2CCN(Cc3ccccc3)CC2)c2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL5290398
- Molecular weight: 418.59
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 56.32
- LogP: 4.07
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: Bel-7402
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(NC2=C/C(=N/NC(N)=S)C(=O)N=C2Nc2ccc(OC)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL3262501
- Molecule type: Small molecule
- Molecular weight: 424.49
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 122.36
- LogP: 2.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.41

## 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 17760; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: COc1ccccc1NC1=C/C(=N/N=C(\N)SCc2ccccc2)C(=O)N=C1Nc1ccccc1OC
- Properties:
- ChEMBL ID: CHEMBL3262513
- Molecule type: Small molecule
- Molecular weight: 514.61
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 122.69
- LogP: 4.65
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.88
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against mouse B16F10 cells at 100 uM after 24 hrs by MTT assay relative to control
- Assay organism: Mus musculus
- Assay cell type: B16-F10
- Target name: B16-F10
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1Br
- Properties:
- ChEMBL ID: CHEMBL488360
- Molecule type: Small molecule
- Molecular weight: 397.65
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 55.76
- LogP: 4.72
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.59

## 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: COc1cc(OC)c(C(=O)/C=C/c2c(OC)cccc2OC)c(O)c1Br
- Properties:
- ChEMBL ID: CHEMBL509112
- Molecule type: Small molecule
- Molecular weight: 423.26
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.22
- LogP: 4.09
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Human Factor D Assay: Human Factor D (purified from human serum, Complement Technology, Inc.) at 80 nM final concentration is incubated with test compound at various concentrations for 5 minutes at room temperature in 50 mM Tris, 1M NaCl, pH 7.5. A synthetic substrate Z-L-Lys-SBzl and DTNB (Ellman's reagent) are added to final concentrations of 100 μM each. Absorbance at 405 nm (A405) is recorded at 30 second intervals for 30 minutes using a microplate spectrophotometer. IC50values are calculated by nonlinear regression of complement Factor D reaction rates as a function of test compound concentration.
- Assay organism: Homo sapiens
- Target name: Complement factor D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(CC(O)[C@H]2C[C@@H](F)CN2C(=O)Cn2cc(C(N)=O)c3cc(NC(=O)N4CCCC(F)(F)C4)ccc32)n1
- Properties:
- ChEMBL ID: CHEMBL5930160
- Molecular weight: 586.62
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 133.79
- LogP: 3.25
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55000; units nM; pChEMBL 4.26; comment 1278453

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)[C@@H]2CC=CCN2C(=O)Cn2cc(C(N)=O)c3cc(C(=O)NS(=O)(=O)C4CC4)ccc32)n1
- Properties:
- ChEMBL ID: CHEMBL5753130
- Molecular weight: 564.62
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 173.56
- LogP: 1.46
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells incubated by 48 hrs by MTT 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: O=C1c2cc(F)c(F)cc2-n2c1nc1ccccc1c2=O
- Properties:
- ChEMBL ID: CHEMBL5572319
- Molecular weight: 284.22
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 2.21
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2150; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O
- Properties:
- ChEMBL ID: CHEMBL432537
- Molecule type: Small molecule
- Molecular weight: 293.24
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 95.1
- LogP: 1.84
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of plasma kallikrein (unknown origin)
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Plasma kallikrein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL3398612
- Molecule type: Small molecule
- Molecular weight: 492.03
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 138.5
- LogP: 4.35
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.26

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

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

## Query Molecule B
- Canonical SMILES: Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)/C=C/c4cc(Cl)ccc4-n4cnnn4)[nH]c3Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL3398644
- Molecule type: Small molecule
- Molecular weight: 585.46
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 156.08
- LogP: 4.93
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.39