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 DOT1L in human MV4-11 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase, H3 lysine-79 specific
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1ccc2c(c1)nnn2Cc1nnc2sc(-c3ccc4c(c3)OCCO4)nn12
- Properties:
- ChEMBL ID: CHEMBL1580490
- Molecule type: Small molecule
- Molecular weight: 391.42
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 92.25
- LogP: 2.42
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 40730; units nM; pChEMBL 4.39

## Query Molecule B
- Canonical SMILES: Fc1cccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1
- Properties:
- ChEMBL ID: CHEMBL4084281
- Molecule type: Small molecule
- Molecular weight: 351.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.79
- LogP: 2.78
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at TrkB receptor in C57BL/J6 mouse brain assessed as Akt phosphorylation at serine 473 in hippocampus at 2.5 mg/kg, po after 2 hrs by immunoblotting analysis
- Assay organism: Mus musculus
- Assay tissue: Hippocampus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=c1cc(-c2ccc(N3CCCC3)cc2)oc2c1ccc1cc[nH]c12
- Properties:
- ChEMBL ID: CHEMBL2206412
- Molecule type: Small molecule
- Molecular weight: 330.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.24
- LogP: 4.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.59

## 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: Cc1nc2ccc3c(=O)cc(-c4ccc(N5CCCC5)cc4)oc3c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL2206420
- Molecule type: Small molecule
- Molecular weight: 345.4
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 62.13
- LogP: 4.24
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: N-formyl peptide receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2noc(N(C)CCO)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5270974
- Molecular weight: 443.94
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.52
- LogP: 3.82
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.63; units nM; pChEMBL 9.2

## Query Molecule B
- Canonical SMILES: COc1ccc(C[C@H](CO)NC(=O)Nc2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL5282051
- Molecular weight: 334.8
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 70.59
- LogP: 3.07
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 8.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: JAK/TYK2 Assay: 10 mM test compound stock or 1 mM control compound stock (tofocitinib, ruxolitinib or staurosporine) in DMSO was diluted to 0.4 mM in DMSO. A 3-fold series dilution was then performed in DMSO to generate 10 different compound concentrations. The assay was carried out in 384-well white plate. 0.5 uL of 40× compound DMSO solution at different concentrations was mixed with 10 uL 2× enzyme prepared in reaction buffer (20 mM HEPES, 10 mM MgCl2, 0.01% Tween, 1 mM DTT, pH 7.5). 10 uL 2× substrate mixture prepared in reaction buffer was then added to start the reaction. A short spin was done to settle down all solutions to the bottom of the plate. Final concentrations of test compound in the reaction mixture were 10000, 3333, 1111, 370, 123, 41.2, 13.7, 4.57, 1.52 and 0.51 nM. Concentrations of control compound were ten times less. Enzymatic reaction was conducted at 25° C. for 1-2 hours. 10 uL of Kinase Glo Reagents was added to stop the reaction and generate the luminescent signal which was measured using Envision. Luminescence signal was inversely related to kinase activity. Reaction mixture which did not contain enzyme served as negative control. The mixture without any compound was the positive control. Final concentration of enzymes and substrates and incubation time are summarized in the table below.[enz] [ATP] [sub] timeJAK1 7.5 nM 2 uM 30 uM (IRS-1) 1 hrJAK2 0.8 nM 2 uM 4 uM (pEY) 1 hrJAK3 1.5 nM 2 uM 4 uM (pEY) 1 hrTYK2 9 nM 2 uM 30 uM (IRS-1) 1 hr
- Assay organism: Homo sapiens
- Target name: Non-receptor tyrosine-protein kinase TYK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](Cn1ccc2cnc(Nc3cnn(CC(=O)O[C@@H]4C[C@@H](C(=O)O)N(C)C4)c3)nc21)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5852853
- Molecular weight: 483.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 127.4
- LogP: 2.75
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 1212533

## Query Molecule B
- Canonical SMILES: CC[C@H](Cn1ccc2cnc(Nc3cnn(CC(=O)O[C@@H]4C[C@@H](C(=O)OC(C)C)N(C)C4)c3)nc21)C(C)C
- Properties:
- ChEMBL ID: CHEMBL5961193
- Molecular weight: 525.65
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 116.4
- LogP: 3.62
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 6.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human PC-9 cells assessed as inhibition of cell growth incubated for 48 hrs in presence of erlotinib by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-9
- Target name: PC-9
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL463165
- Molecule type: Small molecule
- Molecular weight: 303.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 39.34
- LogP: 3.31
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2370; units nM; pChEMBL 5.62

## Query Molecule B
- Canonical SMILES: CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL4848205
- Molecule type: Unknown
- Molecular weight: 319.36
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 59.57
- LogP: 3.02
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.76
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat PC12 cells assessed as cell viability at 30 uM after 24 hrs by MTT assay
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL3609499
- Molecule type: Small molecule
- Molecular weight: 446.41
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 136.3
- LogP: 0.2
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.52

## 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: COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL3609497
- Molecule type: Small molecule
- Molecular weight: 474.46
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 155.14
- LogP: 0.13
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]DPCPX binding at human Adenosine A2B receptor expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Adenosine receptor A2b
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL354161
- Molecule type: Small molecule
- Molecular weight: 419.36
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 158.31
- LogP: 2.82
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 180; units nM; pChEMBL 6.75

## Query Molecule B
- Canonical SMILES: CCCn1cc2c(nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
- Properties:
- ChEMBL ID: CHEMBL355415
- Molecule type: Small molecule
- Molecular weight: 447.42
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 158.31
- LogP: 3.7
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERK2 pre-incubation for 15 mins before substrate addition measured after 60 mins by IMAP-FP assay
- Assay organism: Homo sapiens
- Target name: Mitogen-activated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL2408788
- Molecule type: Small molecule
- Molecular weight: 358.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.59
- LogP: 3.65
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.85; units nM; pChEMBL 9.07

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)ccn1
- Properties:
- ChEMBL ID: CHEMBL2408789
- Molecule type: Small molecule
- Molecular weight: 372.43
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.59
- LogP: 4.21
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 9.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of [3H]- flunitrazepam binding to GABA-A benzodiazepine receptor of bovine cortical membranes
- Assay organism: Bos taurus
- Target name: GABA-A receptor; anion channel
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: O=C(NCc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL344344
- Molecule type: Small molecule
- Molecular weight: 312.76
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 61.96
- LogP: 3.32
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2600; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(O)c(O)c1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
- Properties:
- ChEMBL ID: CHEMBL148858
- Molecule type: Small molecule
- Molecular weight: 355.31
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 145.56
- LogP: 1.99
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: toxic
- Assay description: Phytotoxicity in Arabidopsis thaliana assessed as inhibition of shoot differentiation at 250 ug/mL measured on day 14 relative to untreated control
- Assay organism: Arabidopsis thaliana
- Target name: Arabidopsis thaliana
- Target type: ORGANISM
- Target organism: Arabidopsis thaliana

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL583912
- Preferred name: (-)-EPICATECHIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## 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 Inhibition; units %; comment Non-toxic

## Query Molecule B
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL129482
- Preferred name: (+)-EPICATECHIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Steroid hormone receptor ERR1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc2n1C
- Properties:
- ChEMBL ID: CHEMBL4789350
- Molecule type: Unknown
- Molecular weight: 310.4
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.28
- LogP: 4.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: Cc1ccc(C)c(-c2cc(-c3ccc(O)cc3)nn2C)c1
- Properties:
- ChEMBL ID: CHEMBL1671990
- Molecule type: Small molecule
- Molecular weight: 278.36
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 4.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Displacement of [3H]N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-methylbenzenesulfonamide from LXRalpa by scintillation proximity assay
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1cccn1CCOC
- Properties:
- ChEMBL ID: CHEMBL2012787
- Molecule type: Small molecule
- Molecular weight: 442.58
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.77
- LogP: 4
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.52

## 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: CCCn1cccc1C(O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL2012772
- Molecule type: Small molecule
- Molecular weight: 452.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.54
- LogP: 4.52
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of matrix metalloprotease-2
- Assay organism: Homo sapiens
- Target name: 72 kDa type IV collagenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL296761
- Molecule type: Small molecule
- Molecular weight: 542.72
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 95.94
- LogP: 5.21
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## 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: COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL45162
- Molecule type: Small molecule
- Molecular weight: 572.75
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 105.17
- LogP: 5.12
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HCC 2998 cells assessed as inhibition of cell growth incubated for 48 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: HCC 2998
- Target name: HCC 2998
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL5282995
- Molecular weight: 484.5
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: 0.05
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.37

## 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: Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(S(=O)(=O)Nc3ncccn3)cc1)c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL5275584
- Molecular weight: 470.47
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 162.87
- LogP: -0.34
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 0