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: Antiviral activity against Human immunodeficiency virus 1 3B infected in human CEM-SS cells infected with 3.13 uL of virus stock assessed as inhibition of viral Reverse transcriptase by [3H]TTP incorporation assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CEM-SS
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL129
- Preferred name: ZIDOVUDINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.25
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 133.08
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
- Properties:
- ChEMBL ID: CHEMBL331237
- Preferred name: TRICIRIBINE
- Molecule type: Small molecule
- Molecular weight: 320.31
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 142.25
- LogP: -1.89
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antitrypanosomal activity against Leishmania donovani MHOM-ET-67/L82 amastigotes after 72 hrs by Alamar blue assay
- Assay organism: Leishmania donovani
- Target name: Leishmania donovani
- Target type: ORGANISM
- Target organism: Leishmania donovani

## Reference Molecule A
- Canonical SMILES: O=C(OC(Cn1ccnc1)c1ccccc1)c1ccc(-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1946738
- Molecule type: Small molecule
- Molecular weight: 368.44
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 44.12
- LogP: 5.15
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.44

## 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 5400; units nM; pChEMBL 5.27

## Query Molecule B
- Canonical SMILES: O=C(COc1ccccc1)OC(Cn1ccnc1)c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL1946741
- Molecule type: Small molecule
- Molecular weight: 340.35
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 53.35
- LogP: 3.39
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 4.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/EGFR del19 mutant in human HCC827 cells assessed as induction of EGFR degradation at 33 nM measured after 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HCC827
- Target name: Protein cereblon/Epidermal growth factor receptor
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1CCC(N2Cc3c(NC(=O)CCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4751738
- Molecule type: Unknown
- Molecular weight: 824
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 169.72
- LogP: 6.9
- Rotatable bonds: 15
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.06

## 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=C1CCC(N2Cc3c(NC(=O)CCCCCCCN4CCN(c5ccc(Nc6ncc7nc(Nc8ccccc8)n(C8CCCC8)c7n6)cc5)CC4)cccc3C2=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL4744509
- Molecule type: Unknown
- Molecular weight: 838.03
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 169.72
- LogP: 7.29
- Rotatable bonds: 16
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 virions derived from HIV/VSG-G or HIV/HA virions infected 293T cells using human A549 cells as target cells assessed as inhibition of viral replication using compound pre-mixed virions followed by incubation with target cells for 24 hrs by luciferase reporter gene assay based defective HIV1 pseudoviral assay
- 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: COc1cc2c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
- Properties:
- ChEMBL ID: CHEMBL1929098
- Molecule type: Small molecule
- Molecular weight: 512.47
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 142.37
- LogP: 1.74
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 510; units nM; pChEMBL 6.29

## Query Molecule B
- Canonical SMILES: COc1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
- Properties:
- ChEMBL ID: CHEMBL601587
- Molecule type: Small molecule
- Molecular weight: 542.49
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 162.6
- LogP: 1.1
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Total SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final assay volume was 15 ul prepared from 7.5 ul additions of microsomes (prepared as a high-speed pellet from homogenized HEK2 cells stably transfected with CYP17), substrates (3H-Pregnenolone and NADPH) and test compounds in assay buffer (50 mM Potassium phosphate pH 7.2, 10% glycerol). The reaction was initiated by the combination of the microsomes and substrates in wells containing compound. The reaction was incubated at room temperature for 45 minutes and terminated by adding 7.5 ul of 0.2N HCl to each well. Following an incubation period of 10 minutes, anti-DHEA-coated SPA beads were added to the terminated reaction. The plate was sealed and incubated overnight with shaking at 4 C. The beads were allowed to settle in the plate for 1 hour and the plate read on a TOPCOUNT (Perkin-Elmer) plate reader.Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition.
- Assay organism: Homo sapiens
- Assay cell type: HEK2
- Target name: Steroid 17-alpha-hydroxylase/17,20 lyase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1-c1cncnc1C
- Properties:
- ChEMBL ID: CHEMBL3666694
- Molecule type: Small molecule
- Molecular weight: 406.47
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 94.07
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 118; units nM; pChEMBL 6.93; comment 276172

## Query Molecule B
- Canonical SMILES: COc1cc(NS(=O)(=O)c2cccc3ccccc23)ccc1-c1cncc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3662059
- Molecule type: Small molecule
- Molecular weight: 440.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.29
- LogP: 5.86
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against LPS-stimulated mouse RAW264.7 cells by MTT assay
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: RAW264.7
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)c1ccc(-c2c(Br)nc(Br)n2-c2ccc(F)cc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL2158171
- Molecule type: Small molecule
- Molecular weight: 492.14
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 4.75
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- 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: CS(=O)(=O)c1ccc(-c2c(Cl)nc(Cl)n2-c2ccc(F)cc2F)cc1
- Properties:
- ChEMBL ID: CHEMBL2158172
- Molecule type: Small molecule
- Molecular weight: 403.24
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.96
- LogP: 4.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Effect
- Label type: binary
- Binary semantics: toxic
- Target name: T98G
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)CCc1c(C)n(C(=O)c2cccs2)c2ccc(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL264036
- Molecule type: Small molecule
- Molecular weight: 371.46
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.53
- LogP: 4.2
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.61

## 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 Effect; comment Toxic

## Query Molecule B
- Canonical SMILES: Cc1c(CCCC(=O)O)c2cc(S(=O)(=O)O)ccc2n1C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL369722
- Molecule type: Small molecule
- Molecular weight: 435.89
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 113.67
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to Escherichia coli DHFR at 10 uM using spyro orange reporter dye by differential scanning fluorimetry
- Assay organism: Escherichia coli
- Target name: Dihydrofolate reductase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCCCc2ccc(S(=O)(=O)F)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL97567
- Molecule type: Small molecule
- Molecular weight: 459.59
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 114.14
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 10; units nM; pChEMBL 8

## Query Molecule B
- Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccccc2)c1
- Properties:
- ChEMBL ID: CHEMBL94742
- Molecule type: Small molecule
- Molecular weight: 349.48
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80
- LogP: 3.44
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-Met by HTRF assay
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1F
- Properties:
- ChEMBL ID: CHEMBL494984
- Molecule type: Small molecule
- Molecular weight: 377.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.41
- LogP: 2.59
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: Oc1ccc(Cc2nnc3ccc(-c4cccs4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL523386
- Molecule type: Small molecule
- Molecular weight: 308.37
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.31
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in human HepG2 cells incubated for 24 hrs by Annexin V-FITC and propidium iodide staining based microcapillary flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]c(C(=O)Nc3cccc(-c4c[nH]c(N)n4)c3)cc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL3261440
- Molecule type: Small molecule
- Molecular weight: 383.84
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 108.82
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.43

## 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 EC50; relation =; value 18000; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: Cl.Nc1nc(-c2cccc(NC(=O)c3cc4cc(Cl)ccc4[nH]3)c2)c[nH]1
- Properties:
- ChEMBL ID: CHEMBL3261439
- Molecule type: Small molecule
- Molecular weight: 388.26
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 99.59
- LogP: 4.47
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HO8910 cells assessed as growth inhibition at 100 ug/ml after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HO8910
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)SCCC(CCCCC(=O)O)SC(C)=O
- Properties:
- ChEMBL ID: CHEMBL1094173
- Molecule type: Small molecule
- Molecular weight: 292.42
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 71.44
- LogP: 2.95
- Rotatable bonds: 9
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.66

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(CCCCC(CCSC(=O)c1ccccc1)SC(=O)c1ccccc1)Nc1cccc(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1095434
- Molecule type: Small molecule
- Molecular weight: 526.12
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.24
- LogP: 7.74
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse P388 cells after 4 days by MTT method
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2c(/C=C/CCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
- Properties:
- ChEMBL ID: CHEMBL524009
- Molecule type: Small molecule
- Molecular weight: 430.5
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 53.05
- LogP: 5.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: COc1cc2c(CNCCN(C)C)cc3c4cc5c(cc4ncc3c2cc1OC)OCO5
- Properties:
- ChEMBL ID: CHEMBL492927
- Molecule type: Small molecule
- Molecular weight: 433.51
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 65.08
- LogP: 3.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human MOLM14 cells assessed as inhibition of cellular viability after 72 hrs by CellTiter-Glo luminescent assay
- Assay organism: Homo sapiens
- Assay cell type: MOLM-14
- Target name: MOLM-14
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL4553725
- Molecule type: Unknown
- Molecular weight: 485.61
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 123.4
- LogP: 3.08
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.8; units nM; pChEMBL 8.11

## Query Molecule B
- Canonical SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCl)cc32)c1C
- Properties:
- ChEMBL ID: CHEMBL4442997
- Molecule type: Unknown
- Molecular weight: 471.99
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 106.33
- LogP: 3.37
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human MMP-2 assessed as substrate cleavage after 20 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=CN(O)C1(CS(=O)(=O)N2CCC(CCc3ccccc3)CC2)CCOCC1
- Properties:
- ChEMBL ID: CHEMBL1784362
- Molecule type: Small molecule
- Molecular weight: 410.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 87.15
- LogP: 2.06
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Cc1cc(S(C)(=O)=O)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL1784360
- Molecule type: Small molecule
- Molecular weight: 502.66
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 121.29
- LogP: 1.77
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.48