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: Neurotoxicity in rat assessed as effect on vocalization and hyperactivity at 250 mg/kg administered as single dose
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
- Properties:
- ChEMBL ID: CHEMBL4076748
- Molecule type: Small molecule
- Molecular weight: 510.59
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 68.42
- LogP: 4.56
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
- Properties:
- ChEMBL ID: CHEMBL4097025
- Molecule type: Small molecule
- Molecular weight: 525.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.45
- LogP: 4.35
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of voltage-gated sodium channel in Rana esculenta ventral branch of semitendinosus muscle assessed as use-dependent block at 10 Hz frequency by Hille-Campbell vaseline gap voltage-clamp recording
- Assay organism: Pelophylax esculentus
- Assay tissue: Semitendinosus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1NC(=O)C(C)NCc1cccc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL3234327
- Molecule type: Small molecule
- Molecular weight: 332.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 41.13
- LogP: 4.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3300; units nM; pChEMBL 5.48

## Query Molecule B
- Canonical SMILES: Cc1cccc(C)c1NC(=O)CC(C)N
- Properties:
- ChEMBL ID: CHEMBL165472
- Molecule type: Small molecule
- Molecular weight: 206.29
- Heavy atoms: 15
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 55.12
- LogP: 1.98
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 4.31
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of the Organic Cation Transporter 3 (OCT3, SLC22A3) as assessed by a phenotypic impedance-based assay detecting changes in cell morphology by MPP+ uptake in HEK-293 JumpIN-SLC22A3 cells (PubChem AID: 1745861)
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Solute carrier family 22 member 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL255863
- Preferred name: NILOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 529.53
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 97.62
- LogP: 6.36
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 500; units nM; pChEMBL 6.3; comment Inhibitor

## Query Molecule B
- Canonical SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
- Properties:
- ChEMBL ID: CHEMBL110739
- Preferred name: CORTICOSTERONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 346.47
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.6
- LogP: 2.67
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
- Assay organism: Rattus norvegicus
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
- Properties:
- ChEMBL ID: CHEMBL366081
- Molecule type: Small molecule
- Molecular weight: 318.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 28.26
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1100; units nM; pChEMBL 5.96

## Query Molecule B
- Canonical SMILES: CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL282199
- Molecule type: Small molecule
- Molecular weight: 352.5
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.85
- LogP: 2.67
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity was measured as IC50 by calculating amount of virus present in CEM cells by beta-galactosidase assay.
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc2ccc(/C=C/c3cc(O)c(O)c(O)c3)nc2c1O
- Properties:
- ChEMBL ID: CHEMBL37869
- Molecule type: Small molecule
- Molecular weight: 339.3
- Heavy atoms: 25
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 131.11
- LogP: 2.93
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## 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: O=C(O)c1ccc2ccc(/C=C/c3ccc(O)cc3O)nc2c1O
- Properties:
- ChEMBL ID: CHEMBL36586
- Molecule type: Small molecule
- Molecular weight: 323.3
- Heavy atoms: 24
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 110.88
- LogP: 3.22
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells in glucose containing media incubated for 72 hrs by celltiter-glo luminescent cell viability assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@](C)(O)C#Cc1cc2c(cn1)cnn2-c1ccnc(N)n1
- Properties:
- ChEMBL ID: CHEMBL5273263
- Molecular weight: 308.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.74
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 140; units nM; pChEMBL 6.85

## Query Molecule B
- Canonical SMILES: CC(C)(O)C#Cc1cc2c(cn1)CCN2c1ccnc(N)n1
- Properties:
- ChEMBL ID: CHEMBL5272364
- Molecular weight: 295.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.16
- LogP: 1.27
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against Dipeptidylpeptidase IV
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCc1c(N)nc(N2CCC2)nc1-c1ccc(Cl)cc1Cl
- Properties:
- ChEMBL ID: CHEMBL120625
- Molecule type: Small molecule
- Molecular weight: 324.22
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 2.7
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.91

## 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: CCN(C)c1nc(N)c(CN)c(-c2ccc(Cl)cc2Cl)n1
- Properties:
- ChEMBL ID: CHEMBL120039
- Molecule type: Small molecule
- Molecular weight: 326.23
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.06
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.9

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Fibroblast growth factor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H]1O[C@@H](OCCN2C(=O)CCC2=O)[C@@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2303729
- Molecule type: Small molecule
- Molecular weight: 319.27
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 153.83
- LogP: -2.96
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.47
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 340; units nM; pChEMBL 6.47

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](O)CC(O)(C(F)(F)F)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL3819473
- Molecule type: Small molecule
- Molecular weight: 484.52
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.69
- LogP: 5.53
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Tie2
- Target name: Angiopoietin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL365773
- Molecule type: Small molecule
- Molecular weight: 506.97
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 120.34
- LogP: 5.6
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 851.14; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3c(CCO)sc4ncnc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL197353
- Molecule type: Small molecule
- Molecular weight: 419.51
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 113.16
- LogP: 4.43
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 6.59
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human MDA-MB-231 cells assessed as induction of LC3-II accumulation at 10 umol/L for 48 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
- Properties:
- ChEMBL ID: CHEMBL295124
- Preferred name: BERBERINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 336.37
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.8
- LogP: 3.1
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 1
- Fraction Csp3: 0.25
- QED: 0.67

## 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: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
- Properties:
- ChEMBL ID: CHEMBL2204995
- Molecule type: Small molecule
- Molecular weight: 541.7
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.15
- LogP: 4.31
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Immunosuppressive activity against human PBMC assessed as inhibition of LPS-induced IL2 production at 10 ug/ml after 24 hrs by ELISA
- Assay organism: Homo sapiens
- Assay cell type: PBMC
- Target name: PBMC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@]2(C)c2ccc(C(C)C)cc21
- Properties:
- ChEMBL ID: CHEMBL479708
- Preferred name: TRIPTOBENZENE L
- Molecule type: Small molecule
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.25
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.86

## 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: C[C@@]12CCC[C@@](C)(C(=O)O)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](C)(O)C3
- Properties:
- ChEMBL ID: CHEMBL480070
- Molecule type: Small molecule
- Molecular weight: 320.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 4.23
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.95
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antidepressant activity in Swiss albino mouse assessed as reduction in immobility time at 0.62 to 1.25 mg/kg, ip measured for last 4 mins of 6 mins test by forced swim test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(N3CCC(CN4CCN(c5ccc(Cl)cc5)CC4)C3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5189417
- Molecular weight: 468
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 53.96
- LogP: 3.95
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.54

## 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: COc1cc2ncnc(N3CCC(CN4CCN(c5ccccc5O)CC4)C3)c2cc1OC
- Properties:
- ChEMBL ID: CHEMBL5209283
- Molecular weight: 449.56
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 74.19
- LogP: 3
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Electrophysiology Assay: Block of Kir1.1 (ROMK1) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks.RTM. Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO.sub.2 incubator at 37.degree. C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 ml of Versene.TM. (Invitrogen 15040-066) for approximately 6 minutes at 37.degree. C. and suspended in 10 ml of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl.sub.2, 0.5 MgCl.sub.2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4 ml of bath solution and placed in the IonWorks.RTM. instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl.
- Assay organism: Homo sapiens
- Assay cell type: ovary
- Target name: ATP-sensitive inward rectifier potassium channel 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: [C-]#[N+]c1ccc(NCC2CCCN2C[C@H](O)c2ccc3c(c2C)COC3=O)nc1
- Properties:
- ChEMBL ID: CHEMBL3701212
- Molecule type: Small molecule
- Molecular weight: 392.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.05
- LogP: 3.22
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 65; units nM; pChEMBL 7.19; comment 304373

## Query Molecule B
- Canonical SMILES: [C-]#[N+]c1ccc(NCC2(c3ccccc3)CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)C2)nc1
- Properties:
- ChEMBL ID: CHEMBL3701216
- Molecule type: Small molecule
- Molecular weight: 468.56
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 79.05
- LogP: 4.4
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human C-terminal 10-His-tagged factor Xa (L24 to K488 residues) expressed in baculovirus infected Sf21 insect cells using Mca-RPKPVE-Nval-WRK(Dnp)-NH2 as substrate incubated for 40 mins by FLINT assay
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Coagulation factor X
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=C(N)c1ccc(CC2OB(O)c3ccc(F)cc32)cc1OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4448315
- Molecule type: Unknown
- Molecular weight: 427.67
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.45
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## 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 63095.73; units nM; pChEMBL 4.2

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)c1ccc(CC2OB(O)c3cc(F)ccc32)cc1OCc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL4543039
- Molecule type: Unknown
- Molecular weight: 427.67
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 101.45
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MDA-MB-231 cells assessed as cell viability after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OCC=C(C)C)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL3759466
- Molecule type: Small molecule
- Molecular weight: 472.58
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 98.36
- LogP: 4.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 37000; units nM; pChEMBL 4.43

## Query Molecule B
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 5.38