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: Competitive inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis by Lineweaver-Burk plot
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein phosphatase non-receptor type 22
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(Br)cc2)o1
- Properties:
- ChEMBL ID: CHEMBL3360904
- Molecule type: Small molecule
- Molecular weight: 460.29
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.16
- LogP: 6.16
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 14860; units nM; pChEMBL 4.83

## Query Molecule B
- Canonical SMILES: COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL1774309
- Molecule type: Small molecule
- Molecular weight: 499.42
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.66
- LogP: 7.04
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Assay: The ability of the receptor interacting protein kinase (RIPK1) to catalyze the hydrolysis of adenosine-5′-triphosphate (ATP) is monitored using the Transcreener ADP (adenosine-5′-diphosphate) assay (BellBrook Labs). Purified human RIP1 kinase domain (2-375) (50 nM) derived from a baculovirus-infected insect cell expression system is incubated with test compounds for 2 hours in 50 mM Hepes buffer (pH 7.5) containing 30 mM MgCl2, 1 mM dithiothreitol, 50 uM ATP, 0% Brij-35, and 0.5% dimethyl sulfoxide (DMSO). Reactions are quenched by the addition of 1× Bell Brooks Stop buffer B (20 mM Hepes (ph7.5), 40 mM ethylenediaminetetraacetic acid and 0.02% Brij-35) containing an additional 12 mM EDTA and 55 ug/mL ADP2 antibody and 4 nM ADP-AlexaFluor® 633 tracer. The tracer bound to the antibody is displaced by the ADP generated during the RIP1K reaction, which causes a decrease in fluorescence polarization that is measured by laser excitation at 633 nm with a FP microplate reader M1000.
- Assay organism: Homo sapiens
- Target name: Receptor-interacting serine/threonine-protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N(CC(F)(F)F)C1CC1
- Properties:
- ChEMBL ID: CHEMBL6055788
- Molecular weight: 368.33
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 51.02
- LogP: 3.45
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2200; units nM; pChEMBL 5.66; comment 1065740

## Query Molecule B
- Canonical SMILES: O=C(c1nc2n(n1)[C@H](c1ccccc1)C[C@@H]2F)N1CCC(Oc2ccccc2)C1
- Properties:
- ChEMBL ID: CHEMBL5827994
- Molecular weight: 392.43
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 3.58
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human 17beta-HSD1 expressed in HEK293 cells assessed as inhibition of reduction of [14C]estrone into [14C]estradiol at 0.1 uM
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 17-beta-hydroxysteroid dehydrogenase type 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CC[C@H]5NC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL1078004
- Molecule type: Small molecule
- Molecular weight: 387.56
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 55.4
- LogP: 4.61
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.62

## 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: CN1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(C)(C)C(=O)O5)[C@@H]3CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL1078003
- Molecule type: Small molecule
- Molecular weight: 401.59
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.61
- LogP: 4.95
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]naloxone from Opioid receptor mu 1 in guinea pig brain membrane
- Assay organism: Cavia porcellus
- Assay tissue: Brain
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CNC(=O)CCC(=O)NCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5
- Properties:
- ChEMBL ID: CHEMBL3350135
- Molecule type: Small molecule
- Molecular weight: 800.91
- Heavy atoms: 58
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 222.26
- LogP: -0.65
- Rotatable bonds: 9
- Ring count: 10
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
- Properties:
- ChEMBL ID: CHEMBL3350139
- Molecule type: Small molecule
- Molecular weight: 344.41
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 82.03
- LogP: 0.68
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 7.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in human THP1 cells assessed as reduction in LPS-induced MCP1 secretion at 20 uM incubated for 18 hrs followed by LPS stimulation and measured after 6 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL247920
- Molecule type: Small molecule
- Molecular weight: 474.56
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 64.35
- LogP: 6.9
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.27

## 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: O=C(O)c1ccccc1Nc1cccc(Cl)c1-c1ccc2c(c1)CCO2
- Properties:
- ChEMBL ID: CHEMBL4632369
- Molecule type: Unknown
- Molecular weight: 365.82
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 58.56
- LogP: 5.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against rat L6 cells assessed as reduction in cell viability incubated for 70 hrs by resazurin dye based fluorescence assay
- Assay organism: Rattus norvegicus
- Assay cell type: L6
- Target name: L6
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1cc2nc(N3CCCC3)nc(NC(C)CCc3ccccc3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL4783797
- Molecule type: Unknown
- Molecular weight: 406.53
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 59.51
- LogP: 4.68
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4480; units nM; pChEMBL 5.35

## Query Molecule B
- Canonical SMILES: CCNc1nc(Cl)nc2cc(OC)c(OC)cc12
- Properties:
- ChEMBL ID: CHEMBL4780666
- Molecule type: Unknown
- Molecular weight: 267.72
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 56.27
- LogP: 2.73
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

## Molecule Similarity
- Weighted Tanimoto: 0.35

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: HEK-Blue hTLR8
- Target name: Toll-like receptor 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O
- Properties:
- ChEMBL ID: CHEMBL383322
- Preferred name: RESIQUIMOD
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 314.39
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 86.19
- LogP: 2.47
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.76

## 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 EC50; relation =; value 3500; units nM; pChEMBL 5.46

## Query Molecule B
- Canonical SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(C(=O)NCC(C)(C)O)cc1
- Properties:
- ChEMBL ID: CHEMBL5557640
- Molecular weight: 445.57
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 106.06
- LogP: 4.06
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.47

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PARP1 after 60 mins by LC-MS analysis
- Assay organism: Homo sapiens
- Target name: Poly [ADP-ribose] polymerase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(=O)Nc1nnc2n1CCS2
- Properties:
- ChEMBL ID: CHEMBL1707591
- Molecule type: Small molecule
- Molecular weight: 226.3
- Heavy atoms: 15
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.81
- LogP: 1.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.85

## 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 55300; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
- Properties:
- ChEMBL ID: CHEMBL1086580
- Molecule type: Small molecule
- Molecular weight: 312.32
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 46.01
- LogP: 3.66
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 5.86
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human androgen receptor expressed in human HeLa cells assessed as DHT-induced response after 40 hrs by luciferase/beta-galactosidase-based reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: Androgen receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCC(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)CC1
- Properties:
- ChEMBL ID: CHEMBL2018133
- Molecule type: Small molecule
- Molecular weight: 413.36
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.78
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- 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: NS(=O)(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL2018235
- Molecule type: Small molecule
- Molecular weight: 439.24
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 127
- LogP: 2.33
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human DU145 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: DU-145
- Target name: DU-145
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(-c2nnc(Nc3ccc([N+](=O)[O-])cc3)s2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1761341
- Molecule type: Small molecule
- Molecular weight: 388.41
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 108.64
- LogP: 3.88
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 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 99700; units nM; pChEMBL 4

## Query Molecule B
- Canonical SMILES: COc1ccc(Nc2nnc(-c3cc(OC)c(OC)c(OC)c3)s2)cc1
- Properties:
- ChEMBL ID: CHEMBL1761343
- Molecule type: Small molecule
- Molecular weight: 373.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 74.73
- LogP: 3.98
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.48
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Metabotropic glutamate receptor 6
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL432038
- Molecule type: Small molecule
- Molecular weight: 353.37
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.85
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1140; units nM; pChEMBL 5.94

## Query Molecule B
- Canonical SMILES: N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1OCc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL186453
- Molecule type: Small molecule
- Molecular weight: 378.18
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 109.85
- LogP: 2.1
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.69
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HOS cells at 12.5 in presence of rimonabant by Annexin V-FITC/propidium iodide double staining based flow cytometry relative to control
- Assay organism: Homo sapiens
- Assay cell type: HOS
- Target name: HOS
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCC(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL4173683
- Molecule type: Small molecule
- Molecular weight: 387.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.86
- LogP: 4.78
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.3

## 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: CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CCC(=O)NCCO
- Properties:
- ChEMBL ID: CHEMBL4161934
- Molecule type: Small molecule
- Molecular weight: 387.56
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 61.86
- LogP: 4.78
- Rotatable bonds: 16
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against EGFR knockout human SW480 cells assessed as reduction in cell viability incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SW480
- Target name: SW480
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)CC(O)CN3CCNCC3)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL5413827
- Molecular weight: 860.14
- Heavy atoms: 61
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 146.72
- LogP: 4.12
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.87
- QED: 0.2

## 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: CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL501411
- Preferred name: SPINOSYN A
- Molecule type: Small molecule
- Molecular weight: 731.97
- Heavy atoms: 52
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 111.22
- LogP: 5.49
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human SNU638 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SNU-638
- Target name: SNU-638
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NCCNc1nc2c(c3ccccc13)C(=O)c1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL1684634
- Molecule type: Small molecule
- Molecular weight: 289.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 68.01
- LogP: 2.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1680; units nM; pChEMBL 5.78

## Query Molecule B
- Canonical SMILES: CN1CCCN(c2nc3c(c4ccccc24)Cc2ccccc2-3)CC1
- Properties:
- ChEMBL ID: CHEMBL1684629
- Molecule type: Small molecule
- Molecular weight: 329.45
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 19.37
- LogP: 3.95
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 5.08