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 human TLR4 signaling expressed in HEK-Blue cells co-expressing MD2/CD14 assessed as reduction in LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 2 hrs followed by LPS stimulation for 20 hrs by colorimetric assay
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc2nc(/C(Cc3ccccc3)=N/O)oc2c1
- Properties:
- ChEMBL ID: CHEMBL4227459
- Molecule type: Small molecule
- Molecular weight: 266.3
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 58.62
- LogP: 3.56
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19250; units nM; pChEMBL 4.72

## Query Molecule B
- Canonical SMILES: COc1ccccc1C(=O)O/N=C(\C)c1nc2ccccc2o1
- Properties:
- ChEMBL ID: CHEMBL4229108
- Molecule type: Small molecule
- Molecular weight: 310.31
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.92
- LogP: 3.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.59
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Signal transducer and activator of transcription 5A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(NC(=O)CSc3nc(-c4ccc(Cl)cc4)cc(-c4ccc([N+](=O)[O-])cc4)n3)cc2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5271424
- Molecular weight: 667.14
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 133.55
- LogP: 8.02
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.29
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 50750; units nM; pChEMBL 4.29

## Query Molecule B
- Canonical SMILES: O=C(COc1ccc2cc(C(=O)Nc3cccc(F)c3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
- Properties:
- ChEMBL ID: CHEMBL4103576
- Molecule type: Small molecule
- Molecular weight: 620.42
- Heavy atoms: 42
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 200.95
- LogP: 3.87
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8740; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: Cn1cc(-c2ccc(Cn3cc(-c4ccccc4F)nn3)cc2)cn1
- Properties:
- ChEMBL ID: CHEMBL4469077
- Molecule type: Unknown
- Molecular weight: 333.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 48.53
- LogP: 3.53
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 2 of male guinea pig lung membrane
- Assay organism: Cavia porcellus
- Assay tissue: Lung
- Target name: Substance-K receptor
- Target type: SINGLE PROTEIN
- Target organism: Cavia porcellus

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL295615
- Molecule type: Small molecule
- Molecular weight: 655.62
- Heavy atoms: 45
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 80.7
- LogP: 5.73
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.33

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.8; units nM; pChEMBL 8.17

## Query Molecule B
- Canonical SMILES: COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[S@@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2114963
- Molecule type: Small molecule
- Molecular weight: 673.66
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 83.53
- LogP: 6.03
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiviral activity against SARS-CoV-2 infected in HEK293T cells expressing ACE2/TMPRSS2 assessed as reduction in virus-induced cytopathic effect at 5 to 10 uM measured after 48 hrs by cellular ATP assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Assay cell type: HEK293T
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL122270
- Preferred name: LOBELINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL485818
- Preferred name: BAICALIN
- Molecule type: Small molecule
- Molecular weight: 446.36
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 187.12
- LogP: 0.14
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cell proliferation of human K562 cells after 72 hrs by cell-titer-blue assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C(=O)NCCCC[C@@H](CO)NC(=O)c2cccc(O)c2)c1O
- Properties:
- ChEMBL ID: CHEMBL3422318
- Molecule type: Small molecule
- Molecular weight: 402.45
- Heavy atoms: 29
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 128.12
- LogP: 1.8
- Rotatable bonds: 10
- Ring count: 2
- 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 = 4.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 53500; units nM; pChEMBL 4.27

## Query Molecule B
- Canonical SMILES: O=C(N[C@H](CO)CCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL3422317
- Molecule type: Small molecule
- Molecular weight: 388.42
- Heavy atoms: 28
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 139.12
- LogP: 1.49
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human Ubc13-Uev1A interaction expressed in Escherichia BL21 after 1.5 hrs by ELISA
- Target name: Ubiquitin-conjugating enzyme E2 N/Ubiquitin-conjugating enzyme E2 variant 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1CC(C)(C)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1CC(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2087613
- Preferred name: MANADOSTEROL B
- Molecule type: Small molecule
- Molecular weight: 1241.48
- Heavy atoms: 80
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 18
- TPSA: 306.18
- LogP: -4.31
- Rotatable bonds: 15
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.07

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 130; units nM; pChEMBL 6.89

## Query Molecule B
- Canonical SMILES: CC1=CC(C)(C)[C@@H](/C=C\[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@H]5C[C@H](O)[C@@H](OS(=O)(=O)[O-])C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL2087612
- Preferred name: MANADOSTEROL A
- Molecule type: Small molecule
- Molecular weight: 1343.52
- Heavy atoms: 85
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 21
- TPSA: 352.38
- LogP: -7.82
- Rotatable bonds: 17
- Ring count: 9
- Formal charge: 0
- Fraction Csp3: 0.93
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: 7-dehydrocholesterol reductase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)SCC[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL9808
- Molecule type: Small molecule
- Molecular weight: 404.7
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 20.23
- LogP: 7.09
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: C[C@H](CCc1nccn1C)C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
- Properties:
- ChEMBL ID: CHEMBL268041
- Molecule type: Small molecule
- Molecular weight: 452.73
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 7.1
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.23

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of full length His6-tagged GST-fused recombinant human HDAC3 expressed in High5 insect cells using Ac-Lys-Tyr-Lys (e-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO
- Properties:
- ChEMBL ID: CHEMBL3287250
- Molecule type: Small molecule
- Molecular weight: 382.51
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 104.21
- LogP: 2.87
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.76
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 175.05; units nM; pChEMBL 6.76

## Query Molecule B
- Canonical SMILES: Cc1cnc(-c2nc(C(=O)NCCCCC(=O)C(F)(F)F)c(C3CC3)s2)s1
- Properties:
- ChEMBL ID: CHEMBL3770555
- Molecule type: Small molecule
- Molecular weight: 417.48
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 71.95
- LogP: 4.48
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 7.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human PC3 cells assessed as cell growth inhibition after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1[nH]cc(F)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL185
- Preferred name: FLUOROURACIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 130.08
- Heavy atoms: 9
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 65.72
- LogP: -0.8
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45320; units nM; pChEMBL 4.34

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)S/C(=C\c3nc4ccccc4n3C)C1=O)CC2
- Properties:
- ChEMBL ID: CHEMBL3884855
- Molecule type: Small molecule
- Molecular weight: 492.56
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 93.97
- LogP: 3.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 4.39
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HL-60 cells assessed as DNA fragmentation by agarose gel electrophoresis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(/C=C/C1C(C)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL520689
- Molecule type: Small molecule
- Molecular weight: 302.46
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 5.54
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.53

## 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/C1=C(Cc2ccccc2)CCCC1(C)C)=C\C=C\C(C)=C\C(=O)O
- Properties:
- ChEMBL ID: CHEMBL476349
- Molecule type: Small molecule
- Molecular weight: 376.54
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 6.83
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity in human NCM460 cells assessed as reduction in cell viability incubated for 3 days by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: NCM460
- Target name: NCM460
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(C)(C)[C@@]1(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)C(=O)Nc2cc3c(cc21)C=CC(C)(C)O3
- Properties:
- ChEMBL ID: CHEMBL4590269
- Molecule type: Unknown
- Molecular weight: 449.55
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.74
- LogP: 3.15
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.69

## 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 IC50; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: C=CC(C)(C)[C@@]12Nc3cc4c(cc3[C@]1(O)C[C@]1(NC(=O)[C@H]3CCCN3C1=O)O2)C=CC(C)(C)O4
- Properties:
- ChEMBL ID: CHEMBL4525407
- Molecule type: Unknown
- Molecular weight: 465.55
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 100.13
- LogP: 2.63
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal His6-tagged human EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as decrease in substrate phosphorylation using Ulight-JAK1 peptide as substrate incubated for 1.5 hrs in presence of ATP by TR-FRET based LANCE Ultra kinase assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(-c2cn(C)c3ccccc23)ncn1
- Properties:
- ChEMBL ID: CHEMBL5400930
- Molecular weight: 278.31
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.81
- LogP: 2.76
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(-c2ccccc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL5429263
- Molecular weight: 224.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.99
- LogP: 2.87
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 assessed as parasite growth inhibition after 72 hrs by SYBR Green 1 assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(C)=C5C[C@H]5[C@H](COC(C)=O)[C@H]6C[C@H]6[C@]45C)[C@H]31)[C@H]1C[C@H]12
- Properties:
- ChEMBL ID: CHEMBL4103901
- Molecule type: Small molecule
- Molecular weight: 562.66
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 116.2
- LogP: 3.48
- Rotatable bonds: 3
- Ring count: 8
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: C=C1C(=O)O[C@]23C4=C5C(=O)[C@H](O)[C@]6(C)C4=C(C[C@H]2[C@]2(C)C(C[C@]13[C@]5(C)C(=O)OC)[C@](O)(COC(=O)/C(C)=C/COC(=O)CCC(=O)OC)[C@H]1C[C@H]12)[C@H]1C[C@H]16
- Properties:
- ChEMBL ID: CHEMBL4093674
- Molecule type: Small molecule
- Molecular weight: 746.81
- Heavy atoms: 54
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 189.03
- LogP: 2.62
- Rotatable bonds: 9
- Ring count: 9
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 7