jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of apoptosis in human T47D cells assessed as caspase activation after 24 hrs by HTS assay
- Assay organism: Homo sapiens
- Assay cell type: T47D
- Target name: T47D
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C1CC(c2c(O)cc(C)oc2=O)=NCCS1
- Properties:
- ChEMBL ID: CHEMBL246754
- Molecule type: Small molecule
- Molecular weight: 345.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 72.03
- LogP: 3.33
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.92

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.55
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 2830; units nM; pChEMBL 5.55

## Query Molecule B
- Canonical SMILES: Cc1cc(O)c(C2=NCCSC(c3ccccc3Br)C2)c(=O)o1
- Properties:
- ChEMBL ID: CHEMBL397088
- Molecule type: Small molecule
- Molecular weight: 394.29
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 62.8
- LogP: 4.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 5.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5-lipoxygenase in Rattus norvegicus Rat basophil leukemia cells (RBL) cells
- Assay organism: Rattus norvegicus
- Target name: Polyunsaturated fatty acid 5-lipoxygenase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1ccc(Cc2ccc3ccccc3c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL122929
- Molecule type: Small molecule
- Molecular weight: 248.33
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.44
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24; units nM; pChEMBL 7.62

## Query Molecule B
- Canonical SMILES: COc1ccc2ccc(Cc3ccccc3)c(O)c2c1
- Properties:
- ChEMBL ID: CHEMBL122780
- Molecule type: Small molecule
- Molecular weight: 264.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 29.46
- LogP: 4.14
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human MMP9
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)NC(=O)c1nc(N)c(C(=O)NCCC(=O)N2CCC(C(=O)NO)(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CC2)nc1N
- Properties:
- ChEMBL ID: CHEMBL2430286
- Molecule type: Small molecule
- Molecular weight: 766.76
- Heavy atoms: 53
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 13
- TPSA: 258.26
- LogP: 2.32
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4.1; units nM; pChEMBL 8.39

## Query Molecule B
- Canonical SMILES: CC1(C)C(/C=C/C2=C(N3CCC(C(=O)NO)(S(=O)(=O)c4ccc(Oc5ccc(OC(F)(F)F)cc5)cc4)CC3)C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)/CCC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL3350758
- Molecule type: Small molecule
- Molecular weight: 1151.36
- Heavy atoms: 79
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 222.99
- LogP: 10.16
- Rotatable bonds: 20
- Ring count: 8
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human KB cells assessed as reduction in cell growth incubated for 72 hrs by neutral red staining based colorimetry
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H](C(=O)N[C@H]1CC[C@@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL1236230
- Molecule type: Small molecule
- Molecular weight: 388.46
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 148.35
- LogP: -1.56
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 62600; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: CO[C@@H](C(=O)N[C@@H]1CC[C@H](O)CNC1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL4166377
- Molecule type: Small molecule
- Molecular weight: 388.46
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 148.35
- LogP: -1.56
- Rotatable bonds: 7
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: TDI
- Label type: binary
- Binary semantics: activity
- Assay description: Time dependent inhibition of human recombinant MAOA using kynuramine as substrate preincubated for up to 30 mins followed by substrate addition
- Assay organism: Homo sapiens
- Target name: Amine oxidase [flavin-containing] A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL490355
- Preferred name: SULFURETIN
- Molecule type: Small molecule
- Molecular weight: 270.24
- Heavy atoms: 20
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 2.42
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## 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 TDI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21
- Properties:
- ChEMBL ID: CHEMBL426110
- Molecule type: Small molecule
- Molecular weight: 254.24
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.71
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2nc(C#Cc3cccnc3)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1779856
- Molecule type: Small molecule
- Molecular weight: 263.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.09
- LogP: 1.5
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.68

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)N1CCc2nc(C#Cc3cccnc3)ccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1779867
- Molecule type: Small molecule
- Molecular weight: 291.35
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.09
- LogP: 2.28
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human recombinant adrenergic beta-1 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Beta-1 adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)cc2)ccc1C(=O)NS(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL561743
- Molecule type: Small molecule
- Molecular weight: 605.74
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.13
- LogP: 2.77
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: C[C@H](NCCc1ccc(-c2ccc(C(=O)NS(C)(=O)=O)c(OC3CCCCC3)c2)cc1)[C@H](O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL557253
- Molecule type: Small molecule
- Molecular weight: 566.72
- Heavy atoms: 40
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 124.96
- LogP: 4.71
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human UACC257 cells assessed as effect on cell growth at 10 uM incubated for 48 hrs by sulforhodamine B assay
- Assay organism: Homo sapiens
- Assay cell type: UACC-257
- Target name: UACC-257
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(/C=C2\C[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)N(c3cccs3)C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL4639608
- Molecule type: Unknown
- Molecular weight: 479.43
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 55.89
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.67

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

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCC(=O)N1c1cccs1
- Properties:
- ChEMBL ID: CHEMBL4642922
- Molecule type: Unknown
- Molecular weight: 369.27
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.41
- LogP: 3.87
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PACE4 expressed in Drosophila schneider 2 cells by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Schneider 2
- Target name: Proprotein convertase subtilisin/kexin type 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1CCN(C(=N)N)CC1
- Properties:
- ChEMBL ID: CHEMBL568067
- Molecule type: Small molecule
- Molecular weight: 685.88
- Heavy atoms: 49
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 7
- TPSA: 293.31
- LogP: -1.41
- Rotatable bonds: 19
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 67; units nM; pChEMBL 7.17

## Query Molecule B
- Canonical SMILES: CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
- Properties:
- ChEMBL ID: CHEMBL566340
- Molecule type: Small molecule
- Molecular weight: 678.84
- Heavy atoms: 49
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 7
- TPSA: 290.07
- LogP: -0.53
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 9.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of avian influenza virus H5N1 matrix 2 protein expressed in HEK293 cells assessed as cell viability after 24 hrs
- Assay organism: Influenza A virus
- Assay cell type: HEK293
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@@H]2CC[C@H](CN)[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL1097728
- Molecule type: Small molecule
- Molecular weight: 153.27
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.02
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 25470; units nM; pChEMBL 4.59

## Query Molecule B
- Canonical SMILES: NC12CC3CC(CC(C3)C1)C2
- Properties:
- ChEMBL ID: CHEMBL660
- Preferred name: AMANTADINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 151.25
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 1.91
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 5.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human MCF7 cells assessed as accumulation at G1 phase after 24 hrs by flow cytometric analysis
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL3109142
- Molecule type: Small molecule
- Molecular weight: 456.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.5
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.42

## 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=C(Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cc1)Nc1cccc(CO)c1
- Properties:
- ChEMBL ID: CHEMBL3109141
- Molecule type: Small molecule
- Molecular weight: 456.51
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 112.5
- LogP: 3.66
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against african green monkey Vero cells
- Assay organism: Chlorocebus sabaeus
- Assay cell type: Vero
- Target name: Vero
- Target type: CELL-LINE
- Target organism: Chlorocebus sabaeus

## Reference Molecule A
- Canonical SMILES: CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL483625
- Molecule type: Small molecule
- Molecular weight: 416.65
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 57.53
- LogP: 5.54
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.58

## 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 9900; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL479712
- Molecule type: Small molecule
- Molecular weight: 414.67
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 6.53
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to biotinylated HIV1 trans-activation response element RNA by surface plasmon resonance analysis
- Assay organism: Human immunodeficiency virus 1
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL427409
- Preferred name: NEAMINE
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 22
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 203.46
- LogP: -5.12
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 24000; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCCN[C@H]1[C@@H](O)[C@H](N)C[C@H](N)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N
- Properties:
- ChEMBL ID: CHEMBL469608
- Molecule type: Small molecule
- Molecular weight: 520.64
- Heavy atoms: 36
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 13
- TPSA: 312.28
- LogP: -6.81
- Rotatable bonds: 12
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.9
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells after 72 hrs by MTT 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: CC/C=C/[C@H]1C[C@](O)(CC)[C@@H]([C@]2(CC)OC(=O)C[C@@H]2O)[C@@H]1C
- Properties:
- ChEMBL ID: CHEMBL2332687
- Preferred name: SIMPLEXTONE C
- Molecule type: Small molecule
- Molecular weight: 310.43
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 2.82
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19400; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: CCCCC(C)CC(O)(/C=C(/CC)[C@@H](O)CC(=O)OC)CC
- Properties:
- ChEMBL ID: CHEMBL2333068
- Preferred name: WOODYLIDE A
- Molecule type: Small molecule
- Molecular weight: 314.47
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 3.6
- Rotatable bonds: 11
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine DPP4 by HTS assay
- Assay organism: Bos taurus
- Target name: Dipeptidyl peptidase 4
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: Cl.N[C@@H]1CCCN(c2nc3c4ccccc4[nH]c(=O)c3n2Cc2ccccc2Cl)C1
- Properties:
- ChEMBL ID: CHEMBL2147057
- Molecule type: Small molecule
- Molecular weight: 444.37
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.94
- LogP: 3.93
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 112; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C
- Properties:
- ChEMBL ID: CHEMBL2147197
- Molecule type: Small molecule
- Molecular weight: 318.38
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 87.95
- LogP: -0.2
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.22

Answer: 6.17