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: Cytotoxicity against mouse NIH/3T3 cells infected with lentivirus encoding nuclear restricted red fluorescent protein assessed as reduction in cell viability up to 100 uM after 6 hrs by microscopic method
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: NIH3T3
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=CC[C@H](C(C)C)c2cc(C)c(OC(=O)c3ccc(C)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL4091343
- Molecule type: Small molecule
- Molecular weight: 334.46
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 26.3
- LogP: 6.07
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.5

## 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: CC1=CC[C@H](C(C)C)c2cc(C)c(O)cc21
- Properties:
- ChEMBL ID: CHEMBL4076900
- Molecule type: Small molecule
- Molecular weight: 216.32
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.25
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of human P-glycoprotein expressed in NCI/ADR-RES cells assessed as reduction of calcein-AM transport after 20 mins by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: ADR-RES
- Target name: ATP-dependent translocase ABCB1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
- Properties:
- ChEMBL ID: CHEMBL6966
- Preferred name: VERAPAMIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 454.61
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.95
- LogP: 5.09
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
- Properties:
- ChEMBL ID: CHEMBL96172
- Preferred name: EPOTHILONE D
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 491.69
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 96.72
- LogP: 5.27
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CYP3A4 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2C(F)(F)F)nc1
- Properties:
- ChEMBL ID: CHEMBL4226825
- Molecule type: Small molecule
- Molecular weight: 449.5
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.11
- LogP: 6.16
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 17000; units nM; pChEMBL 4.77

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2ccc3nc(C(C)C)sc3c2Cl)nc1
- Properties:
- ChEMBL ID: CHEMBL4225659
- Molecule type: Small molecule
- Molecular weight: 415.95
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 64.11
- LogP: 5.8
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antimicrobial activity against Candida albicans ATCC 90028 assessed as inhibition of fungal growth at 32 ug/ml incubated for 24 hrs by resazurin dye based assay
- Assay organism: Candida albicans
- Target name: Candida albicans
- Target type: ORGANISM
- Target organism: Candida albicans

## Reference Molecule A
- Canonical SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL250450
- Preferred name: ISOQUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 464.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 12
- TPSA: 210.51
- LogP: -0.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.23

## 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: CC1=C(O)C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)ccc(O)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL4871562
- Molecule type: Unknown
- Molecular weight: 382.32
- Heavy atoms: 27
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 173.98
- LogP: -1.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: von Hippel-Lindau disease tumor suppressor/Focal adhesion kinase 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
- Properties:
- ChEMBL ID: CHEMBL4778548
- Molecule type: Unknown
- Molecular weight: 1061.15
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 241.76
- LogP: 6.19
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## 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: COc1cc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)CC3)n1
- Properties:
- ChEMBL ID: CHEMBL4740427
- Molecule type: Unknown
- Molecular weight: 1061.15
- Heavy atoms: 75
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 16
- TPSA: 241.76
- LogP: 6.19
- Rotatable bonds: 23
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against human carbonic anhydrase I was determined
- Target name: Carbonic anhydrase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
- Properties:
- ChEMBL ID: CHEMBL17
- Preferred name: DICHLORPHENAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 305.16
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 120.32
- LogP: 0.29
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1200; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
- Properties:
- ChEMBL ID: CHEMBL218490
- Preferred name: DORZOLAMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 324.45
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.33
- LogP: 0.61
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus (A/Denmark/524/2009(H1N1)) pdm09 infected in MDCK cells assessed as protection against virus-induced cell death measured 72 to 96 hrs post-infection by CellTiter-Glo assay
- Assay organism: Influenza A virus
- Assay cell type: MDCK
- Target name: Influenza A virus
- Target type: ORGANISM
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: O=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)[C@@H]2COCCN12
- Properties:
- ChEMBL ID: CHEMBL4645810
- Molecule type: Unknown
- Molecular weight: 403.44
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.01
- LogP: 2.09
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3.6; units nM; pChEMBL 8.44

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)c(=O)ccn2N([C@@H](c2ccccc2)c2ccc(F)c(F)c2)[C@@H]2COCCN12
- Properties:
- ChEMBL ID: CHEMBL4632885
- Molecule type: Unknown
- Molecular weight: 439.42
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 75.01
- LogP: 2.37
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.44
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in Escherichia coli ATCC 25922 assessed as increase in red fluorescence at 5 uM incubated for 60 mins measured after three washes of drug washout by flow cytometry
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3125510
- Molecule type: Unknown
- Molecular weight: 3132.69
- Heavy atoms: 226
- Hydrogen bond donors: 45
- Hydrogen bond acceptors: 36
- TPSA: 1194.05
- LogP: -2.16
- Rotatable bonds: 90
- Ring count: 12
- Aromatic rings: 9
- Formal charge: 0
- Fraction Csp3: 0.46
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)CC)C(C)C
- Properties:
- ChEMBL ID: CHEMBL3125509
- Molecule type: Unknown
- Molecular weight: 3107.71
- Heavy atoms: 226
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 34
- TPSA: 980.27
- LogP: 4.89
- Rotatable bonds: 90
- Ring count: 14
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of COX1 expressed in CHO cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
- Assay cell type: CHO
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(F)cc(OCc2cc(-c3ccccc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)c1
- Properties:
- ChEMBL ID: CHEMBL375127
- Molecule type: Small molecule
- Molecular weight: 452.51
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.42
- LogP: 4.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44330; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)c1ccc(-n2nc(COc3cccc(N4CCOCC4)c3)cc2-c2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL373514
- Molecule type: Small molecule
- Molecular weight: 489.6
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 73.66
- LogP: 4.36
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 4.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against human HeLa cells assessed as inhibition of cell proliferation measured after 24 hrs by MTT based microplate ELISA reader analysis
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(C#N)cnc3c(C#N)c(-c4ccccc4)nn23)cc1
- Properties:
- ChEMBL ID: CHEMBL5289638
- Molecular weight: 351.37
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 87
- LogP: 3.82
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7800; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 5.09
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- 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: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [I125]RTI-55 from human DAT transfected in human HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Sodium-dependent dopamine transporter
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2ccccc2C1CCc1c[nH]c2ccc(C#N)cc12
- Properties:
- ChEMBL ID: CHEMBL609908
- Molecule type: Small molecule
- Molecular weight: 315.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.82
- LogP: 4.2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.79

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.21
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 620; units nM; pChEMBL 6.21

## Query Molecule B
- Canonical SMILES: CN(C)[C@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
- Properties:
- ChEMBL ID: CHEMBL234706
- Molecule type: Small molecule
- Molecular weight: 265.36
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 42.82
- LogP: 3.54
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
- Target name: Vascular endothelial growth factor receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1967560
- Molecule type: Small molecule
- Molecular weight: 522.65
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.17
- LogP: 3.61
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.57

## 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 Ki; relation >; value 7943.28; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: CCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
- Properties:
- ChEMBL ID: CHEMBL1969301
- Molecule type: Small molecule
- Molecular weight: 457.58
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 91.02
- LogP: 5.5
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H] DAMGO from human delta opioid receptor
- Assay organism: Homo sapiens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCC[C@H]3NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3617468
- Molecule type: Small molecule
- Molecular weight: 844.07
- Heavy atoms: 62
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 186.2
- LogP: 4.25
- Rotatable bonds: 18
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1584.89; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: CCC(=O)N(CC1CCN(Cc2ccc3c(c2)CCC[C@H]3N)CC1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3614082
- Molecule type: Small molecule
- Molecular weight: 405.59
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.57
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 9.56