jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in BALB/c mouse infected with Trypanosomal Trypanosoma cruzi MHOM/Pe/2011/Arequipa(DTU V) assessed as effect on CK-MB level at 20 mg/kg, po administered for 5 days starting at 100 days post infection and measured after 2 days post treatment
- Assay organism: Mus musculus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C=O)c([C@@]2(C)CCCC(C)(C)C2=O)cc1O
- Properties:
- ChEMBL ID: CHEMBL4740139
- Molecule type: Unknown
- Molecular weight: 302.41
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.37
- LogP: 4.37
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.84

## 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: COC(=O)[C@]1(C)CCC[C@]2(C)C3=C(C=C[C@@H]12)C(=O)C(C(C)C)=CC3=O
- Properties:
- ChEMBL ID: CHEMBL4746812
- Molecule type: Unknown
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 60.44
- LogP: 3.57
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: In vivo antimalarial activity against Plasmodium berghei ANKA infected in BALB/c mouse assessed as reduction in parasitemia at 20 mg/kg, po administered daily for 4 days by Giemsa staining-based method
- Assay organism: Plasmodium berghei
- Target name: Plasmodium berghei
- Target type: ORGANISM
- Target organism: Plasmodium berghei

## Reference Molecule A
- Canonical SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL36
- Preferred name: PYRIMETHAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 248.72
- Heavy atoms: 17
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 77.82
- LogP: 2.52
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.86

## 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: Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4cccs4)cc3)ccc2n1
- Properties:
- ChEMBL ID: CHEMBL4209486
- Molecule type: Small molecule
- Molecular weight: 418.53
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 118.95
- LogP: 3.44
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
- Target name: Cytosolic phospholipase A2 beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(COc2ccc(OCC(=O)COc3ccc(C(=O)O)cc3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL416760
- Molecule type: Small molecule
- Molecular weight: 422.43
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 91.29
- LogP: 4
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCOc1ccc(OCC(=O)CSCCC(=O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL25853
- Molecule type: Small molecule
- Molecular weight: 410.58
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 72.83
- LogP: 5.36
- Rotatable bonds: 18
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 5.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against multidrug resistant HIV1 MDR1 containing protease M46I, I54V, V82A and L90M mutant infected in HEK293 cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter based assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: HEK293
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCOC1=O)S(=O)(=O)c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL2165881
- Molecule type: Small molecule
- Molecular weight: 577.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 134.71
- LogP: 3.03
- Rotatable bonds: 16
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.29

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 299.7; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCN1CCNC1=O)S(=O)(=O)c1ccc2ncsc2c1
- Properties:
- ChEMBL ID: CHEMBL2165900
- Molecule type: Small molecule
- Molecular weight: 603.77
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 141.17
- LogP: 3.06
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for in vitro immunosuppressive activity in the mouse mixed lymphocyte reaction (MLR-M)
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)[C@@H](C[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL2375162
- Molecule type: Unknown
- Molecular weight: 1216.66
- Heavy atoms: 86
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.66
- Rotatable bonds: 16
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45; units nM; pChEMBL 7.35

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](C[C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL2370572
- Molecule type: Unknown
- Molecular weight: 1216.66
- Heavy atoms: 86
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 12
- TPSA: 278.8
- LogP: 3.66
- Rotatable bonds: 16
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 7.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against HEK293 cells after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: HEK293
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2
- Properties:
- ChEMBL ID: CHEMBL253688
- Preferred name: SCHIZANDRIN
- Molecule type: Small molecule
- Molecular weight: 432.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 75.61
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81740; units nM; pChEMBL 4.09

## Query Molecule B
- Canonical SMILES: COC1=C(OC)[C@]23C(=CC1=O)[C@H](OC(=O)CN1CCN(C(C)=O)CC1)[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13
- Properties:
- ChEMBL ID: CHEMBL4207624
- Molecule type: Small molecule
- Molecular weight: 584.67
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 10
- TPSA: 113.07
- LogP: 2.25
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 4.01
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of doxycycline induced TDP-43 2KQ mutant anisosomes formation in human DLD-1 cells expressing TDP-43 2KQ mutant anisosomes at 10 uM incubated for 24 hrs by fluorescence imaging analysis
- Assay organism: Homo sapiens
- Assay cell type: DLD-1
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1ccc(CCNc2ncnc3onc(C)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL1330739
- Molecule type: Small molecule
- Molecular weight: 268.32
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.84
- LogP: 2.89
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.79

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

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3
- Properties:
- ChEMBL ID: CHEMBL1488010
- Preferred name: HAPLAMINE
- Molecule type: Small molecule
- Molecular weight: 257.29
- Heavy atoms: 19
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.32
- LogP: 2.72
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability at 1 to 100 uM incubated for 44 hrs by MTT 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: FC(F)(F)c1cc(NC(=S)Nc2cccc3cccnc23)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5411772
- Molecular weight: 415.36
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 36.95
- LogP: 6.08
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.39

## 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: FC(F)(F)c1cc(NC(=S)Nc2cccc3ccc(-n4cnc5ccccc54)nc23)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5425485
- Molecular weight: 531.49
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 54.77
- LogP: 7.42
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV1 with reverse transcriptase L100I mutation in human CEM cells assessed as protection against virus-induced cytopathicity
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: CCRF-CEM
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL127012
- Molecule type: Small molecule
- Molecular weight: 433.92
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 122.12
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9; units nM; pChEMBL 8.05

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL126603
- Molecule type: Small molecule
- Molecular weight: 419.89
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 122.12
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BT474 cells expressing ErbB2 by MEB assay
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: BT-474
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.O
- Properties:
- ChEMBL ID: CHEMBL1201179
- Preferred name: LAPATINIB DITOSYLATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 943.49
- Heavy atoms: 63
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 246.59
- LogP: 7.8
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.06

## 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: OCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1
- Properties:
- ChEMBL ID: CHEMBL473428
- Molecule type: Small molecule
- Molecular weight: 481.94
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 80.41
- LogP: 6.56
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to C-terminal AVI-tagged AAK1 (unknown origin) (31 to 396 residues) expressed in Escherichia coli after 1.5 hrs by TR-FRET assay
- Assay organism: Homo sapiens
- Target name: AP2-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4443342
- Molecule type: Unknown
- Molecular weight: 389.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.61
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## 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 Ki; relation =; value 53000; units nM; pChEMBL 4.28

## Query Molecule B
- Canonical SMILES: COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4462395
- Molecule type: Unknown
- Molecular weight: 392.38
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 43.82
- LogP: 5.05
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 4.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP-13 using Mca-Pro-beta-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 as substrate after 20 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(OC2CCN(S(=O)(=O)C[C@@]3(C)NC(=O)NC3=O)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL2409699
- Molecule type: Small molecule
- Molecular weight: 411.48
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 0.86
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18.2; units nM; pChEMBL 7.74

## Query Molecule B
- Canonical SMILES: C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)F)cc3)CC2)NC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2409702
- Molecule type: Small molecule
- Molecular weight: 465.45
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 1.4
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 8.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]-Tyr-SRIF 14 from human SST4 receptor expressed in membrane measured after 90 mins by gamma counting analysis
- Assay organism: Homo sapiens
- Target name: Somatostatin receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc2c(Cc3nnc(Cc4cc(Cl)cc(Cl)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
- Properties:
- ChEMBL ID: CHEMBL5173784
- Molecular weight: 483.38
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.18
- LogP: 5.74
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1.7; units nM; pChEMBL 8.77

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL5208764
- Molecular weight: 474.59
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 109.32
- LogP: 3.7
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.23
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as reduction in cell viability measured after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2cc3c(cc2C(=O)NN)OCCO3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL5191884
- Molecular weight: 375.38
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 113.3
- LogP: 1.83
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.13
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 740; units nM; pChEMBL 6.13

## Query Molecule B
- Canonical SMILES: COc1c(Br)cc(Nc2cc3c(cc2C(=O)NN)OCCO3)cc1Br
- Properties:
- ChEMBL ID: CHEMBL5209547
- Molecular weight: 473.12
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 94.84
- LogP: 3.34
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha4beta2 nAChR assessed as inhibition of nicotine-induced [86Rb+] efflux preincubated for 10 mins before nicotine exposure by cell-based liquid scintillation counting
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor; alpha4/beta2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C(#Cc1cncc(OC[C@@H]2CCN2)c1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3086991
- Molecule type: Small molecule
- Molecular weight: 264.33
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 34.15
- LogP: 2.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.86

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: OCCCCC#Cc1cncc(OC[C@@H]2CCN2)c1
- Properties:
- ChEMBL ID: CHEMBL2024096
- Molecule type: Small molecule
- Molecular weight: 260.34
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 54.38
- LogP: 1.34
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 7.96