jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
- Assay organism: Rattus norvegicus
- Assay cell type: C6
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4459283
- Molecule type: Unknown
- Molecular weight: 608.66
- Heavy atoms: 44
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 121.88
- LogP: 6
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8; units nM; pChEMBL 8.1

## Query Molecule B
- Canonical SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCC1CC1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4448378
- Molecule type: Unknown
- Molecular weight: 572.62
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 121.88
- LogP: 5.21
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 8.57
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory activity against IKK2
- Assay organism: Homo sapiens
- Target name: Inhibitor of nuclear factor kappa-B kinase subunit beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1Cl)N1CCC(N2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL199980
- Molecule type: Small molecule
- Molecular weight: 518.09
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 61.36
- LogP: 6.46
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: O=C(c1ccc(Nc2nccc(-c3ccc(CCCCO)s3)n2)cc1)N1CCC(N2CCCC2)CC1
- Properties:
- ChEMBL ID: CHEMBL200106
- Molecule type: Small molecule
- Molecular weight: 505.69
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 81.59
- LogP: 4.96
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 7.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIM-1 (unknown origin)
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase pim-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)c4ccc(Br)cc4)sc3n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5570681
- Molecular weight: 605.51
- Heavy atoms: 39
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 92.9
- LogP: 7.24
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9394; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)c3c(N)c(C(=O)Nc4ccc(C)cc4)sc3n2)cc1OC
- Properties:
- ChEMBL ID: CHEMBL5574959
- Molecular weight: 555.66
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.93
- LogP: 6.81
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 5.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Escherichia coli at 60 ug/disk by disk diffusion assay
- Assay organism: Escherichia coli
- Target name: Escherichia coli
- Target type: ORGANISM
- Target organism: Escherichia coli

## Reference Molecule A
- Canonical SMILES: CCOc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL499585
- Preferred name: PHENETOLE
- Molecule type: Small molecule
- Molecular weight: 122.17
- Heavy atoms: 9
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 9.23
- LogP: 2.09
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.58

## 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: Cc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL298312
- Preferred name: METACRESOL
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 108.14
- Heavy atoms: 8
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 1.7
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: max activation
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of human Gal4-fused PPARdelta LBD transfected in HEK293T at 1 uM after 14 to 16 hrs by dual-glo luciferase reporter gene assay relative to L165,041
- Assay organism: Homo sapiens
- Target name: Peroxisome proliferator-activated receptor delta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(Nc2cc(Cl)nc(OCC(=O)O)n2)c1C
- Properties:
- ChEMBL ID: CHEMBL274797
- Molecule type: Small molecule
- Molecular weight: 307.74
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.34
- LogP: 2.95
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.83

## 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 max activation; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(Nc2cccc(C)c2C)nc(SCC(=O)O)n1
- Properties:
- ChEMBL ID: CHEMBL4439052
- Molecule type: Unknown
- Molecular weight: 303.39
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.11
- LogP: 3.32
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.65

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human Hs 578T cells at 10 uM assessed as cell growth inhibition relative to control
- Assay organism: Homo sapiens
- Assay cell type: Hs-578T
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CNC(=O)NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL1079596
- Molecule type: Small molecule
- Molecular weight: 442.44
- Heavy atoms: 32
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 175.55
- LogP: 0.02
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.32

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: [N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccccc4)ncnc32)[C@@H]2OC(=O)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL1082102
- Molecule type: Small molecule
- Molecular weight: 435.4
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 169.02
- LogP: 2.61
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Electrophysiological Assay (In Vitro Assay): The following patch voltage clamp electrophysiology studies were performed on representative compounds of the invention using human embryonic kidney cells (HEK), permanently transfected with an expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit, grown in culture media containing 10% FBS, 1% PSG, and 0.5 mg/mL G418 at 37° C. with 5% CO2. HEK cells used for the electrophysiology (EP) recordings had a passage number of less than 40 for all studies and were used within three days from the time of plating. NaV1.7 and NaV1.5 cDNAs (NM_002977 and AC137587; SCN5A, respectively) were stably expressed in HEK-293 cells. The β1 subunit was coexpressed in both the NaV1.7 and NaV1.5 cell lines.Sodium currents were measured using the patch clamp technique in the whole-cell configuration using either a PatchXpress automated voltage clamp or manually using an Axopatch 200B (Axon Instruments) or Model 2400 (A-M systems) amplifier. The manual voltage clamp protocol was as follows: Borosilicate glass micropipettes were fire-polished to a tip diameter yielding a resistance of 2-4 Mohms in the working solutions. The pipette was filled with a solution comprised of: 5 mM NaCl, 10 mM CsCl, 120 mM CsF, 0.1 mM CaCl2, 2 mM MgCl2, 10 mM HEPES, 10 mM EGTA; and adjusted to pH 7.2 with CsOH. The external solution had the following composition: 140 mM NaCl, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES; and adjusted to pH 7.4 with NaOH.
- Target name: Sodium channel protein type 5 subunit alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)[C@H]2CC[C@H](COc3cc(F)c(C(=O)NS(C)(=O)=O)cc3Cl)[C@@H]1C2
- Properties:
- ChEMBL ID: CHEMBL3654182
- Molecule type: Small molecule
- Molecular weight: 403.9
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 3.62
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1068; units nM; pChEMBL 5.97; comment 676573

## Query Molecule B
- Canonical SMILES: CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
- Properties:
- ChEMBL ID: CHEMBL3341985
- Molecule type: Small molecule
- Molecular weight: 415.91
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 3.76
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine aggrecanase
- Assay organism: Bos taurus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CS(=O)(=O)N1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL24595
- Molecule type: Small molecule
- Molecular weight: 531.63
- Heavy atoms: 37
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 156.27
- LogP: 1.12
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.25

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL283222
- Molecule type: Small molecule
- Molecular weight: 553.66
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 148.43
- LogP: 3.09
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells by SRB 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: 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

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7660; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL83
- Preferred name: TAMOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human PANC-1 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: PANC-1
- Target name: PANC-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)NCc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)=C[C@H](O)[C@@H]1O)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL4753142
- Molecule type: Unknown
- Molecular weight: 807.73
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 246.36
- LogP: -0.09
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@H](O)[C@@H]([C@@H](O[C@H]2OC(C(=O)NCc3ccc(N4CCC(Oc5ccc(OC(F)(F)F)cc5)CC4)cc3)=C[C@H](O)[C@@H]2O)C(N)=O)O[C@H]1n1ccc(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL4752744
- Molecule type: Unknown
- Molecular weight: 807.73
- Heavy atoms: 57
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 14
- TPSA: 246.36
- LogP: -0.09
- Rotatable bonds: 13
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 4.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7 cells
- 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(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL297453
- Preferred name: EPIGALOCATECHIN GALLATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 458.38
- Heavy atoms: 33
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 11
- TPSA: 197.37
- LogP: 2.23
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C
- Properties:
- ChEMBL ID: CHEMBL4555272
- Molecule type: Unknown
- Molecular weight: 1110.09
- Heavy atoms: 80
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 20
- TPSA: 354.89
- LogP: 5.57
- Rotatable bonds: 14
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at mouse OTR receptor expressed in HEK293FT cells assessed as stimulation of calcium release by Aequorin based assay
- Assay organism: Mus musculus
- Target name: Oxytocin receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCN(Cc2cc(O)cc(O)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3763342
- Molecule type: Small molecule
- Molecular weight: 581.68
- Heavy atoms: 43
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 126.2
- LogP: 4.07
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 78; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL3301668
- Preferred name: CARBETOCIN
- Molecule type: Protein
- Max clinical phase: 3
- Molecular weight: 988.18
- Heavy atoms: 69
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 13
- TPSA: 362.51
- LogP: -2.5
- Rotatable bonds: 18
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.07

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human 5-HT2AR expressed in HEK293 cells upto 50 uM incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: FC(F)(F)c1ccc(C2CCCNC2)cc1
- Properties:
- ChEMBL ID: CHEMBL5556093
- Molecular weight: 229.24
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 12.03
- LogP: 3.17
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.78

## 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: COc1ccc(OC)c(C2CCCNC2)c1
- Properties:
- ChEMBL ID: CHEMBL5561328
- Molecular weight: 221.3
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 30.49
- LogP: 2.17
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimicrobial activity against Plasmodium falciparum NF54 infected in human RBC after 48 hrs by [3H]hypoxanthine incorporation assay
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1cscn1
- Properties:
- ChEMBL ID: CHEMBL2408357
- Molecule type: Small molecule
- Molecular weight: 356.79
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 80.91
- LogP: 4.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.59

## 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 7700; units nM; pChEMBL 5.11

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccoc1
- Properties:
- ChEMBL ID: CHEMBL2408356
- Molecule type: Small molecule
- Molecular weight: 339.74
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.16
- LogP: 4.39
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 5.31