jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against daptomycin-resistant Staphylococcus aureus SA11 infected in NIH mouse model of neutropenic thigh infection assessed reduction in bacterial level in thigh at 50 mg/kg, sc administered at 2 and 12 hrs post infection and measured at 48 to 60 hrs post-infection
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4286784
- Molecule type: Unknown
- Molecular weight: 1620.69
- Heavy atoms: 115
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 24
- TPSA: 702.02
- LogP: -5.62
- Rotatable bonds: 35
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## 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: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2NC)C(=O)O[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL4471589
- Molecule type: Unknown
- Molecular weight: 1634.72
- Heavy atoms: 116
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 24
- TPSA: 688.03
- LogP: -5.16
- Rotatable bonds: 36
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Poly [ADP-ribose] polymerase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCCN4)cc3)nc12
- Properties:
- ChEMBL ID: CHEMBL1093900
- Molecule type: Small molecule
- Molecular weight: 320.4
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.8
- LogP: 3.14
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.69

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

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

## Query Molecule B
- Canonical SMILES: CCCN1CCC(c2nc3cccc(C(N)=O)c3[nH]2)CC1
- Properties:
- ChEMBL ID: CHEMBL452800
- Molecule type: Small molecule
- Molecular weight: 286.38
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.01
- LogP: 2.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.3

Answer: 8.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity against LXR alpha transiently transfected in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Oxysterols receptor LXR-alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1cccs1
- Properties:
- ChEMBL ID: CHEMBL380851
- Molecule type: Small molecule
- Molecular weight: 461.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.61
- LogP: 4.91
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 40; units nM; pChEMBL 7.4

## Query Molecule B
- Canonical SMILES: CN(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)S(=O)(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL204282
- Molecule type: Small molecule
- Molecular weight: 413.34
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.61
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of LPS-induced NO production in human MCF7 cells at 40 uM after 24 hrs using DAR-2 probe by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCOCCOCCOCCOCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343191
- Molecule type: Small molecule
- Molecular weight: 1033.88
- Heavy atoms: 74
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 17
- TPSA: 230.46
- LogP: 4.02
- Rotatable bonds: 23
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## 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: C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL3343189
- Molecule type: Small molecule
- Molecular weight: 885.73
- Heavy atoms: 64
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 193.54
- LogP: 4.74
- Rotatable bonds: 13
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against c-myc/c-raf double transgenic mouse B3 cells by MTS assay
- Assay organism: Mus musculus
- Assay cell type: B3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C(N)CSSCC(N)C(=O)N[C@H]1CCc3cc(OC)c(OC)c(OC)c3-c3ccc(SC)c(=O)cc31)CC2
- Properties:
- ChEMBL ID: CHEMBL571220
- Molecule type: Small molecule
- Molecular weight: 951.22
- Heavy atoms: 64
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 199.76
- LogP: 6.18
- Rotatable bonds: 17
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCSSCCCC(=O)N[C@H]3CCc5cc(OC)c(OC)c(OC)c5-c5ccc(SC)c(=O)cc53)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL571312
- Molecule type: Small molecule
- Molecular weight: 990.18
- Heavy atoms: 68
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 17
- TPSA: 172.61
- LogP: 8.48
- Rotatable bonds: 19
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Serine/threonine-protein kinase WNK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1
- Properties:
- ChEMBL ID: CHEMBL3417525
- Preferred name: BI 665915
- Molecule type: Small molecule
- Molecular weight: 458.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 128.85
- LogP: 2.78
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.45

## 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 % Ctrl; relation =; value 96; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of cytochalasin B and fMLP-stimulated human neutrophil degranulation assessed as inhibition of elastase release preincubated for 5 mins before cytochalasin B and fMLP challenge measured after 20 mins by microtiter plate assay
- Assay organism: Homo sapiens
- Assay cell type: Neutrophil
- Target name: Neutrophil
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CC1=CCC[C@H]2[C@@H](C)[C@@](C)(CC3=C(O)C(=O)C=C(NCCS(=O)(=O)O)C3=O)CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL517216
- Preferred name: DYSIDINE
- Molecule type: Small molecule
- Molecular weight: 451.59
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 120.77
- LogP: 3.5
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1300; units nM; pChEMBL 5.89

## Query Molecule B
- Canonical SMILES: COC1=CC(=O)C(O)=C(C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O
- Properties:
- ChEMBL ID: CHEMBL477692
- Preferred name: BOLINAQUINONE
- Molecule type: Small molecule
- Molecular weight: 358.48
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 63.6
- LogP: 4.67
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Downregulation of HIF1alpha mRNA expression in human 786-0 cells at 20 uM after 48 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: 786-0
- Target name: 786-0
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#C[C@@H](O)/C=C/CCCCCCC#C[C@H](O)C#C/C=C/CC/C=C\CCCC/C=C\CCCCCCCCCCCCC/C=C/[C@@H](O)C#C
- Properties:
- ChEMBL ID: CHEMBL2177350
- Preferred name: NEOPETROFORMYNE A
- Molecule type: Small molecule
- Molecular weight: 669.05
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 10.88
- Rotatable bonds: 30
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.04

## 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: CC1(C)CCC[C@]2(C)[C@H]3C=C4C=C(O)C(=O)C=C4O[C@@]3(C)CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL157844
- Preferred name: PUUPEHENONE
- Molecule type: Small molecule
- Molecular weight: 328.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 46.53
- LogP: 4.85
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Retinoic acid receptor RXR-gamma
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C(O)C2
- Properties:
- ChEMBL ID: CHEMBL3314593
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## 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: Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5084377
- Molecule type: Unknown
- Molecular weight: 465.43
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 95.58
- LogP: 3.84
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Varicella-Zoster virus 07/1 strain
- Assay organism: Human alphaherpesvirus 3
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: CCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=O)nc2o1
- Properties:
- ChEMBL ID: CHEMBL199608
- Molecule type: Small molecule
- Molecular weight: 376.41
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.95
- LogP: 0.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 34000; units nM; pChEMBL 4.47

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2o1
- Properties:
- ChEMBL ID: CHEMBL199640
- Molecule type: Small molecule
- Molecular weight: 432.52
- Heavy atoms: 31
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.95
- LogP: 2.48
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Staphylococcus aureus ATCC 25923 at 25 ug per disk after 18 hrs by disk diffusion method
- Assay organism: Staphylococcus aureus
- Target name: Staphylococcus aureus
- Target type: ORGANISM
- Target organism: Staphylococcus aureus

## Reference Molecule A
- Canonical SMILES: CCC(C)/C=C(C)/C=C\C(O)C(C)(O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@H](COC)C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](OC)c2ccc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)C(=O)N2CC[C@H](Cl)C[C@H]2C(=O)O[C@@H]1C(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)N)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL429406
- Preferred name: MIRABAMIDE A
- Molecule type: Small molecule
- Molecular weight: 1597.22
- Heavy atoms: 111
- Hydrogen bond donors: 18
- Hydrogen bond acceptors: 26
- TPSA: 576.46
- LogP: -5.59
- Rotatable bonds: 29
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.02

## 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: CCC(C)/C=C(C)/C=C\C(O)C(C)(O)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@H](COC)C(=O)NCC(=O)N[C@@H](C)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@H]([C@H](OC)c2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1C(C)C)[C@@H](C)[C@@H](C)C(N)=O)[C@@H](C)N)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL251673
- Preferred name: PAPUAMIDE A
- Molecule type: Small molecule
- Molecular weight: 1416.64
- Heavy atoms: 100
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 22
- TPSA: 517.54
- LogP: -4.31
- Rotatable bonds: 27
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to calf thymus DNA assessed as hypochromic shift at 20 uM by UV/visible spectrophotometry
- Assay organism: Bos taurus
- Target name: Calf thymus DNA
- Target type: NUCLEIC-ACID
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: N#Cc1cc2ccc(N3CCNCC3)cc2n2c1nc1ccccc12
- Properties:
- ChEMBL ID: CHEMBL3220340
- Molecule type: Small molecule
- Molecular weight: 327.39
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.36
- LogP: 2.92
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.58

## 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: CN(C)CCCNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1
- Properties:
- ChEMBL ID: CHEMBL3220333
- Molecule type: Small molecule
- Molecular weight: 343.43
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 56.36
- LogP: 3.88
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: D(3) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@@H]1C[C@H]1CCNC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4437740
- Molecule type: Unknown
- Molecular weight: 433.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.27
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CCNC(=O)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4525362
- Molecule type: Unknown
- Molecular weight: 433.56
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.27
- LogP: 3.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Concentration inhibiting [3H]cocaine binding to rat striatal membranes.
- Assay organism: Rattus norvegicus
- Target name: Monkey
- Target type: ORGANISM
- Target organism: Cercopithecidae

## Reference Molecule A
- Canonical SMILES: COC(=O)C1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
- Properties:
- ChEMBL ID: CHEMBL71356
- Molecule type: Small molecule
- Molecular weight: 429.25
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: COC(=O)C1C2CCC(C[C@@H]1OC(=O)c1cccc(I)c1)N2C
- Properties:
- ChEMBL ID: CHEMBL304279
- Molecule type: Small molecule
- Molecular weight: 429.25
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 2.47
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.49
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards Opioid receptor mu 1 in guinea pig brain membranes using [3H]DAMGO as radioligand
- 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: Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCCC23CCN1CCOc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL92774
- Molecule type: Small molecule
- Molecular weight: 363.5
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 32.7
- LogP: 4.53
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.04
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.92; units nM; pChEMBL 9.04

## Query Molecule B
- Canonical SMILES: CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
- Properties:
- ChEMBL ID: CHEMBL592
- Preferred name: LEVORPHANOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 257.38
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 3.08
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 9.68