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: Ability to inhibit human trk A tyrosine kinase expressed in baculovirus using ELISA based enzyme assay was determined
- Assay organism: Homo sapiens
- Target name: High affinity nerve growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL281948
- Preferred name: K-252A
- Molecule type: Small molecule
- Molecular weight: 467.48
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 94.72
- LogP: 3.66
- Rotatable bonds: 1
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.37

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2.4; units nM; pChEMBL 8.62

## Query Molecule B
- Canonical SMILES: COCc1ccc2c(c1)c1c3c(c4c5cc(COC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
- Properties:
- ChEMBL ID: CHEMBL291985
- Molecule type: Small molecule
- Molecular weight: 555.59
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 113.18
- LogP: 3.95
- Rotatable bonds: 5
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
- Assay tissue: Frontal cortex
- Target name: 5-hydroxytryptamine receptor 1B
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OCCF)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
- Properties:
- ChEMBL ID: CHEMBL151420
- Molecule type: Small molecule
- Molecular weight: 529.62
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 83.73
- LogP: 5.37
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.33

## 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: Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(C)(=O)=O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
- Properties:
- ChEMBL ID: CHEMBL443762
- Molecule type: Small molecule
- Molecular weight: 561.66
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 117.87
- LogP: 4.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human A549 cell line after 72 hrs by SRB assay at 10 ug/mL
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1c(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(OC(F)(F)F)cc2)c2n1CCc1cc(O)c(OC)cc1-2
- Properties:
- ChEMBL ID: CHEMBL381087
- Molecule type: Small molecule
- Molecular weight: 593.48
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 79.15
- LogP: 7.34
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.19

## 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: COC(=O)c1c(-c2cc(OC)c(O)cc2OC)c(-c2ccc(O)c(OC)c2)c2c3cc(OC)c(O)cc3ccn12
- Properties:
- ChEMBL ID: CHEMBL383699
- Molecule type: Small molecule
- Molecular weight: 545.54
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 128.32
- LogP: 5.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.23

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was tested for inhibitory activity against FK506 binding protein 12 (FKBP12); Value ranges from 190-900 nM
- Target name: Peptidyl-prolyl cis-trans isomerase FKBP1A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCC(CCC)C(=O)/C=C/C(C)(C)[C@@H](CCc1ccccc1)OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C(C)(C)CC
- Properties:
- ChEMBL ID: CHEMBL111266
- Molecule type: Small molecule
- Molecular weight: 567.81
- Heavy atoms: 41
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.75
- LogP: 7.29
- Rotatable bonds: 16
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 190; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)C(C)(C)/C=C/C(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL110010
- Molecule type: Small molecule
- Molecular weight: 545.72
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 80.75
- LogP: 6.38
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to full length wild type human PI5P4Kbeta by KINOMEscan KdELECT assay
- Assay organism: Homo sapiens
- Target name: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCC(=O)Nc2ccc(C(=O)Nc3cccc(Nc4cc(-c5c[nH]c6ccccc56)ncn4)c3)cc2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5418550
- Molecular weight: 1003.24
- Heavy atoms: 73
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 223.43
- LogP: 9.7
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.04

## 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(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1OCCCCCNC(=O)c1ccc(C(=O)Nc2cccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)c2)cc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL5421648
- Molecular weight: 1019.24
- Heavy atoms: 74
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 232.66
- LogP: 8.72
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Negative allosteric modulation of rat mGlu3 receptor assessed as calcium mobilization by cell based fluorescence assay
- Assay organism: Rattus norvegicus
- Target name: Metabotropic glutamate receptor 3
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CN(c2cc(F)ccc2F)C(=O)c2cc(COc3ccc(F)cn3)nn21
- Properties:
- ChEMBL ID: CHEMBL3617624
- Molecule type: Small molecule
- Molecular weight: 388.35
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 3.5
- Rotatable bonds: 4
- Ring count: 4
- 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 = 6.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 123.03; units nM; pChEMBL 6.91
- type IC50; relation =; value 123; units nM; pChEMBL 6.91

## Query Molecule B
- Canonical SMILES: C[C@@H]1CN(c2cc(F)cc(F)c2)C(=O)c2cc(COc3ccc(Cl)cn3)nn21
- Properties:
- ChEMBL ID: CHEMBL3617647
- Molecule type: Small molecule
- Molecular weight: 404.8
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.25
- LogP: 4.01
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 6.38
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-CP-55940 from human CB2 receptor expressed in CHO cells after 90 mins
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Cannabinoid receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCS(C)(=O)=O)c2n1.Cl
- Properties:
- ChEMBL ID: CHEMBL3092896
- Molecule type: Small molecule
- Molecular weight: 485.44
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 84.22
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 37.5; units nM; pChEMBL 7.43

## Query Molecule B
- Canonical SMILES: COCCn1c(-c2ccccc2Cl)nc2c(N3CCN4C(=O)CCC4C3)nc(C)nc21.Cl
- Properties:
- ChEMBL ID: CHEMBL3092893
- Molecule type: Small molecule
- Molecular weight: 477.4
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 76.38
- LogP: 3.33
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Carbonic anhydrase 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3)C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4441613
- Molecule type: Unknown
- Molecular weight: 408.48
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 138.67
- LogP: 0.25
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 7413; units nM; pChEMBL 5.13

## Query Molecule B
- Canonical SMILES: COc1cc(OC)c2ccc(=O)oc2c1OC
- Properties:
- ChEMBL ID: CHEMBL596221
- Molecule type: Small molecule
- Molecular weight: 236.22
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 57.9
- LogP: 1.82
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza B virus B/Yamagata/186/05 neuraminidase N197 mutant expressed in Sf21 insect cells after 60 mins by MUNANA based assay
- Assay organism: Influenza B virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL222813
- Preferred name: ZANAMIVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 332.31
- Heavy atoms: 23
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 7
- TPSA: 198.22
- LogP: -3.58
- Rotatable bonds: 6
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.79
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 163.9; units nM; pChEMBL 6.79

## Query Molecule B
- Canonical SMILES: CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL139367
- Preferred name: PERAMIVIR ANHYDROUS
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 328.41
- Heavy atoms: 23
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 4
- TPSA: 148.53
- LogP: -0.14
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Metabolic stability in N1,N11-diethyl-norspermine pretreated human DU145 cells expressing SSAT assessed as intracellular accumulation of acetylated derivatives of compound at 100 uM after 48 hrs
- 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: CC(CN)CNCCCCN.Cl
- Properties:
- ChEMBL ID: CHEMBL2181334
- Molecule type: Small molecule
- Molecular weight: 195.74
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 64.07
- LogP: 0.33
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.51

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Unstable

## Query Molecule B
- Canonical SMILES: CC(N)CCCNCCCN
- Properties:
- ChEMBL ID: CHEMBL2181336
- Molecule type: Small molecule
- Molecular weight: 159.28
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 64.07
- LogP: 0.05
- Rotatable bonds: 7
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Signal transducer and activator of transcription 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL4575382
- Molecule type: Unknown
- Molecular weight: 835.8
- Heavy atoms: 59
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 7
- TPSA: 244.33
- LogP: 2.76
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.1

## 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
- type Activity; comment Not Active
- type Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4776801
- Molecule type: Unknown
- Molecular weight: 1136.17
- Heavy atoms: 82
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 327.88
- LogP: 3.6
- Rotatable bonds: 19
- Ring count: 9
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against Plasmodium falciparum harboring mutant pfcrt-76 and mutant pfmdr-1-86 gene after 18 hrs by [3H]hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL38827
- Preferred name: LUMEFANTRINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 528.95
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 9.15
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 7.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Modulation of GluA2 flop receptor (unknown origin) transfected in HEK293 cells assessed as desensitization measured as increase in steady-state current at 30 uM by electrophysiology
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Glutamate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S1(=O)c2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2OC[C@@H]2CCCN21
- Properties:
- ChEMBL ID: CHEMBL3577839
- Molecule type: Small molecule
- Molecular weight: 417.41
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.66
- LogP: 1.99
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.83

## 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=C1c2ccc(-n3cc(CO)c(C(F)(F)F)n3)cc2OC[C@@H]2CCCN12
- Properties:
- ChEMBL ID: CHEMBL3577838
- Molecule type: Small molecule
- Molecular weight: 367.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 67.59
- LogP: 2.38
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HT-29 cells assessed as cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HT-29
- Target name: HT-29
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCc2cc(OC)c3c(c2)O[C@H](c2cc(O)c(O)c(OC)c2)[C@@H](c2ccc(OC)cc2)O3)cc1
- Properties:
- ChEMBL ID: CHEMBL5265982
- Molecular weight: 544.6
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 95.84
- LogP: 6.17
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 52000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: COc1ccc(CC2c3cc(O)c(O)c(OC)c3Oc3cc(O)c4c(c32)CCc2cc(O)ccc2-4)cc1
- Properties:
- ChEMBL ID: CHEMBL5278132
- Molecular weight: 498.53
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 108.61
- LogP: 5.77
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HSP90 in human A431 cells assessed as down-regulation of EGFR protein at IC80 concentration after 24 hrs by immunoblotting
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: Heat shock protein HSP90
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C3CC(CO)OC=C3C(=O)[C@]2(C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL1215388
- Preferred name: BULGARIALACTONE B
- Molecule type: Small molecule
- Molecular weight: 452.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.13
- LogP: 3.5
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.25

## 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: CCC(C)/C=C/C=C/C=C/C(=O)/C=C(\O)C1=C2C=C(CC(O)CO)/C(=C/NCc3ccccc3)C(=O)[C@]2(C)OC1=O
- Properties:
- ChEMBL ID: CHEMBL1215537
- Molecule type: Small molecule
- Molecular weight: 559.66
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 133.16
- LogP: 4.25
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1