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: Cytotoxicity against human H460 cells after 72 hrs by Alamar blue assay
- Assay organism: Homo sapiens
- Assay cell type: NCI-H460
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c3n2Cc2c(c4ccccc4n2C)C3)cc1
- Properties:
- ChEMBL ID: CHEMBL2331888
- Molecule type: Small molecule
- Molecular weight: 558.68
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 95.75
- LogP: 5.88
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9520; units nM; pChEMBL 5.02

## Query Molecule B
- Canonical SMILES: CCn1c2c(c3ccccc31)Cc1c(CO)c(CO)c(C)n1C2
- Properties:
- ChEMBL ID: CHEMBL2331912
- Molecule type: Small molecule
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 50.32
- LogP: 2.71
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against pseudovirus HIV-1 HXB-2 harboring Env I424F mutant infected in human U87.CD4.CXCR4 cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: U87.CD4.CXCR4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1
- Properties:
- ChEMBL ID: CHEMBL4533529
- Molecule type: Unknown
- Molecular weight: 428.41
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 880; units nM; pChEMBL 6.06

## Query Molecule B
- Canonical SMILES: NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1
- Properties:
- ChEMBL ID: CHEMBL4761836
- Molecule type: Unknown
- Molecular weight: 412.85
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.99
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity towards inhibition of HIV-1 replication using monocyte-derived macrophage infected by the HIV-1/Ba-L strain.
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL6322
- Preferred name: PMS-601
- Molecule type: Small molecule
- Molecular weight: 603.67
- Heavy atoms: 43
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 125.54
- LogP: 3.18
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11000; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(C)C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL304512
- Molecule type: Small molecule
- Molecular weight: 488.54
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 96
- LogP: 2.72
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.18
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SHP-1 catalytic domain after 10 mins
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)COc1c(O)cc(-c2cccc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1
- Properties:
- ChEMBL ID: CHEMBL237915
- Molecule type: Small molecule
- Molecular weight: 486.36
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.99
- LogP: 6.14
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13000; units nM; pChEMBL 4.89

## Query Molecule B
- Canonical SMILES: O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL238137
- Molecule type: Small molecule
- Molecular weight: 486.36
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 75.99
- LogP: 6.14
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peroxisome proliferator-activated receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cnc(CC2(C(=O)O)CCCO2)cn1
- Properties:
- ChEMBL ID: CHEMBL221490
- Molecule type: Small molecule
- Molecular weight: 409.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 107.57
- LogP: 3.24
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.6

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 3490; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: C[C@H](O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
- Properties:
- ChEMBL ID: CHEMBL502521
- Molecule type: Small molecule
- Molecular weight: 586.63
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 85.22
- LogP: 6.54
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal FLAG-tagged human HDAC3 overexpressed in mammalian cells by plate reader method
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)c1ccc(CN2CCC3(CCNC3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL473478
- Molecule type: Small molecule
- Molecular weight: 458.58
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 70.39
- LogP: 4.9
- Rotatable bonds: 5
- 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 = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4803; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNc2ccncc2)cc1
- Properties:
- ChEMBL ID: CHEMBL463788
- Molecule type: Small molecule
- Molecular weight: 394.48
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 80.04
- LogP: 5.2
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of microtubule polymerization in human A549 cells assessed as total disruption of interphase microtubule network at 0.5 uM after 8 hrs by immunofluorescence microscopy
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc(C2C3=C(COC3=O)Nc3cc4c(cc32)OCO4)c(OC)c(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1917207
- Molecule type: Small molecule
- Molecular weight: 427.41
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 93.71
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## 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: COc1ccc2c(c1)NC1=C(C(=O)OC1)C2c1cc(OC)c2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL1917370
- Molecule type: Small molecule
- Molecular weight: 367.36
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.25
- LogP: 2.8
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antagonist activity at human TRPA1 S873V/T874L mutant expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux at 100 uM in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC/C(=C/C(C)c1ccccc1)CO
- Properties:
- ChEMBL ID: CHEMBL5590464
- Molecular weight: 190.29
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 3.12
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.72

## 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: C[C@]1(O)CCC[C@H](c2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL5594756
- Molecular weight: 190.29
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 3.1
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Effect on Colchicine-induced cytotoxicity against HEK293 cells by measuring colchicine IC50 at 1 uM after 72 hrs by CCK8 assay (Rvb = 8.42 +/- 3 nM)
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
- Properties:
- ChEMBL ID: CHEMBL348475
- Preferred name: TARIQUIDAR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 646.74
- Heavy atoms: 48
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 111.25
- LogP: 6.37
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.62; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O
- Properties:
- ChEMBL ID: CHEMBL139702
- Preferred name: LICOAGROCHACONE A
- Molecule type: Small molecule
- Molecular weight: 338.4
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 4.47
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo inhibition of PI3Kalpha C57BL/6J mouse assessed as increase in plasma insulin concentration at 10 mg/kg, po measured after 8 hrs by ELISA
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL1908360
- Preferred name: EVEROLIMUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 958.24
- Heavy atoms: 68
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 204.66
- LogP: 6.2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.13

## 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: Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)F)n1
- Properties:
- ChEMBL ID: CHEMBL4744705
- Molecule type: Unknown
- Molecular weight: 394.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 10
- TPSA: 115.41
- LogP: 0.52
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: MT4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(=O)CSc2nc(O)c(C(C)C)c(Cc3cccc4ccccc34)n2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL108647
- Molecule type: Small molecule
- Molecular weight: 456.61
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.08
- LogP: 6.64
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: O=C1NN(c2ccc([N+](=O)[O-])cc2)C(=O)C2(CSC3=C2C(=O)c2ncccc2C3=O)N1
- Properties:
- ChEMBL ID: CHEMBL454889
- Molecule type: Small molecule
- Molecular weight: 437.39
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 151.61
- LogP: 1.37
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-inflammatory activity in carrageen-induced paw edema rat model assessed as decrease in serum IL-1beta level by ELISA method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1c(C(=O)N/N=C/c2ccc(O)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5430378
- Molecular weight: 400.42
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 165.69
- LogP: 0.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.36

## 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: Nc1c(C(=O)N/N=C/c2ccccc2)cnn1-c1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5404379
- Molecular weight: 384.42
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 145.46
- LogP: 0.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.44

## 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: Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induced nitrite production after 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: BV-2
- Target name: BV-2
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CNC(=N)NCCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL256147
- Preferred name: TILARGININE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 188.23
- Heavy atoms: 13
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 3
- TPSA: 111.23
- LogP: -1.08
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21250; units nM; pChEMBL 4.67

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)O[C@]12c1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
- Properties:
- ChEMBL ID: CHEMBL4100177
- Molecule type: Small molecule
- Molecular weight: 732.6
- Heavy atoms: 53
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 17
- TPSA: 289.8
- LogP: 1.23
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full-length recombinant human His-tagged CDK7 expressed in baculovirus expression system by Adapta assay
- Assay organism: Homo sapiens
- Target name: Cyclin-dependent kinase 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC(F)(F)F)c4)cnn3c2)cn1
- Properties:
- ChEMBL ID: CHEMBL4550702
- Molecule type: Unknown
- Molecular weight: 406.39
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 77.11
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53; units nM; pChEMBL 7.28

## Query Molecule B
- Canonical SMILES: O=C(NCC(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
- Properties:
- ChEMBL ID: CHEMBL4569508
- Molecule type: Unknown
- Molecular weight: 529.59
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.76
- LogP: 5.28
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MMP14 using Mca-PQG1 peptide substrate assessed as substrate cleavage after 2 to 4 hrs
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccnc1[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3358154
- Molecule type: Small molecule
- Molecular weight: 398.81
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.33
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.58

## 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 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL187092
- Molecule type: Small molecule
- Molecular weight: 472.92
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.17
- LogP: 2.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6.82