jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FLIPR Assay: At the assay day cells were washed 3× with assay buffer (as described above), 10 μL buffer remained in the wells after washing. 10 μL Ca kit loading buffer (AAT Bioquest; prepared from the kit containing the following components: Component A: Fluo-8 NW dissolved in 200 μL DMSO and 20 μl of this solution are mixed with 10 ml buffer prepared out of component B and C, Component B: 10× Pluronic® F127 Plus diluted 1:10 in component C, Component C: HHBS (Hanks with 20 mM Hepes) was added to the cells and the plates were incubated with lid for 60 minutes at room temperature. 20 μl assay buffer containing 60 μM glycine (20 μM final) and 3 μM glutamate (1 μM final) was added to column 1-23, column 24 got assay buffer without glycine/glutamate to serve as negative unstimulated control. Fluorescence (indicating the calcium influx as a result of the NR1/NR2B ion channel activation) was read on the FLIPRtetra device for 60 seconds to monitor the glutamate induced effects.
- Assay organism: Homo sapiens
- Target name: Retinoic acid receptor RXR-beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)[C@@H]1CN(Cc2cnc(Oc3c(C)cccc3F)cn2)CCO1
- Properties:
- ChEMBL ID: CHEMBL6023266
- Molecular weight: 360.39
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.58
- LogP: 1.66
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.27
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 542; units nM; pChEMBL 6.27; comment 1107175

## Query Molecule B
- Canonical SMILES: CNC(=O)[C@@H]1CN(Cc2cnc(Oc3ccc(Cl)cc3F)cn2)CCO1
- Properties:
- ChEMBL ID: CHEMBL5933593
- Molecular weight: 380.81
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.58
- LogP: 2.01
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.85

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
- Assay organism: Homo sapiens
- Target name: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc2[nH]c3c(C4CC4)cccc3c2c1
- Properties:
- ChEMBL ID: CHEMBL4862550
- Molecule type: Unknown
- Molecular weight: 222.29
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 28.68
- LogP: 3.9
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 12000; units nM; pChEMBL 4.92

## Query Molecule B
- Canonical SMILES: CCCc1[nH]c2nc(C)ncc2c1Br
- Properties:
- ChEMBL ID: CHEMBL4870403
- Molecule type: Unknown
- Molecular weight: 254.13
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 41.57
- LogP: 2.98
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.89

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TPA-induced AP-1 activity expressed in human HEK293T cells treated 1 hr before TPA challenge measured after 18 hrs by FRET based beta-lactamase reporter assay
- Assay cell type: HEK-293T
- Target name: Transcription factor Jun
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)[C@@H](O)[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
- Properties:
- ChEMBL ID: CHEMBL1807644
- Preferred name: NOTHOSPONDIN
- Molecule type: Small molecule
- Molecular weight: 392.45
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.13
- LogP: 1.01
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.76
- QED: 0.64

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.83
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1490; units nM; pChEMBL 5.83

## Query Molecule B
- Canonical SMILES: CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O
- Properties:
- ChEMBL ID: CHEMBL458347
- Preferred name: GLAUCARUBINONE
- Molecule type: Small molecule
- Molecular weight: 494.54
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 159.82
- LogP: -0.15
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 6.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. SAR dose-response counterscreen assay for small molecule Triacylglycerol accumulation inhibitors in a radiolabeled DGAT-1 inhibitor assay. (Class of assay: confirmatory)
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O
- Properties:
- ChEMBL ID: CHEMBL1443753
- Molecule type: Small molecule
- Molecular weight: 426.48
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.32
- LogP: 4.08
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.49

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation >; value 50000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cccc2c1C(=O)N(CCOc1ccccc1)C2
- Properties:
- ChEMBL ID: CHEMBL3559956
- Molecule type: Small molecule
- Molecular weight: 488.55
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.32
- LogP: 5.52
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCOc1ccc(Br)cc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4476824
- Molecule type: Unknown
- Molecular weight: 407.29
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 81.75
- LogP: 2.73
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.72
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 189.8; units nM; pChEMBL 6.72

## Query Molecule B
- Canonical SMILES: C#CCOc1cc(N(CC)CC)ccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4556773
- Molecule type: Unknown
- Molecular weight: 399.52
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 84.99
- LogP: 2.81
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.64

Answer: 6.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at N-terminal HA epitope-tagged human P2Y2 receptor R194H mutant expressed in human 1321N1 cells assessed as increase in intracellular calcium level
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2Y purinoceptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL221326
- Preferred name: DIQUAFOSOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 790.31
- Heavy atoms: 49
- Hydrogen bond donors: 10
- Hydrogen bond acceptors: 19
- TPSA: 404.45
- LogP: -4.19
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 216; units nM; pChEMBL 6.67

## Query Molecule B
- Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL336296
- Preferred name: URIDINE TRIPHOSPHATE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 484.14
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 11
- TPSA: 264.37
- LogP: -2.5
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.94

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activity of human recombinant CYP2C9 assessed as formation of 1'-(4-fluorobenzyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
- Assay organism: Homo sapiens
- Target name: Cytochrome P450 2C9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Fc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL466289
- Molecule type: Small molecule
- Molecular weight: 297.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 3.85
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: N#CC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL468929
- Molecule type: Small molecule
- Molecular weight: 322.38
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 36.26
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.84

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to CCR3 receptor
- Target name: C-C chemokine receptor type 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1sc(NC(=O)NC2(C)CN(C)C(=O)OC2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
- Properties:
- ChEMBL ID: CHEMBL465291
- Molecule type: Small molecule
- Molecular weight: 531.65
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 103.87
- LogP: 4.08
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: CCCN(CCCc1ccc(F)cc1)C[C@@H]1OC(=O)N(C)C[C@H]1NC(=O)Nc1nc(C)cs1
- Properties:
- ChEMBL ID: CHEMBL465943
- Molecule type: Small molecule
- Molecular weight: 477.61
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 86.8
- LogP: 3.88
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 8.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human THP1 cells after 48 hrs by cellTiter-Fluor reagent based assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: THP-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Sc2c[nH]c3c(-c4cccs4)cccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4280053
- Molecule type: Small molecule
- Molecular weight: 397.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.48
- LogP: 6.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: COc1cc(Sc2c[nH]c3cc(-c4ccsc4)ccc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4278554
- Molecule type: Small molecule
- Molecular weight: 397.52
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 43.48
- LogP: 6.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 8.7
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Cyclin-G-associated kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL4440586
- Molecule type: Unknown
- Molecular weight: 329.36
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 67.17
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 31; units nM; pChEMBL 7.51

## Query Molecule B
- Canonical SMILES: CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)cc1C(F)F
- Properties:
- ChEMBL ID: CHEMBL5088205
- Molecule type: Unknown
- Molecular weight: 384.42
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.14
- LogP: 5.77
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 7.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of PPI-mediated AKT dephosphorylation in human LnCaP cells assessed as increase in AKT T308 dephosphorylation at 10 uM incubated for 6 and 8 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: AKT1/PPP1CA
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H](CSCC(=O)NCCOCCOCC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4589266
- Molecule type: Unknown
- Molecular weight: 1394.62
- Heavy atoms: 100
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 17
- TPSA: 419.58
- LogP: 2.58
- Rotatable bonds: 36
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.02

## 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: CC(=O)N[C@@H](CSCC(=O)NCCOCCOCC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4531937
- Molecule type: Unknown
- Molecular weight: 1304.5
- Heavy atoms: 93
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 17
- TPSA: 428.37
- LogP: 1.02
- Rotatable bonds: 34
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Affinity for rat Gonadotropin-releasing hormone receptor membrane evaluated using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
- Assay cell type: HEK293
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@@H]1CCC(=O)NCCCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL406809
- Molecule type: Protein
- Molecular weight: 1413.05
- Heavy atoms: 101
- Hydrogen bond donors: 15
- Hydrogen bond acceptors: 14
- TPSA: 463.69
- LogP: -0.44
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.26; units nM; pChEMBL 9.59

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H]1CCC(=O)NCC(=O)NCC[C@@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
- Properties:
- ChEMBL ID: CHEMBL405265
- Molecule type: Protein
- Molecular weight: 1442.05
- Heavy atoms: 103
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 15
- TPSA: 492.79
- LogP: -2.1
- Rotatable bonds: 14
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 8.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A2780 cells after 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A2780
- Target name: A2780
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
- Properties:
- ChEMBL ID: CHEMBL65
- Preferred name: CAMPTOTHECIN
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.42
- LogP: 2.08
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 200; units nM; pChEMBL 6.7

## Query Molecule B
- Canonical SMILES: CC(C)C1=C[C@]23O[C@H]2[C@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O
- Properties:
- ChEMBL ID: CHEMBL1651061
- Molecule type: Small molecule
- Molecular weight: 328.41
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 55.9
- LogP: 2.97
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.7
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti-angiogenic activity is measured by quantitation of microvessel growth inhibition in rat aortic rings cultured in a fibrin clot for 8 days
- Assay organism: Rattus norvegicus
- Assay tissue: Aorta
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNc1nsc(-c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nn2)n1
- Properties:
- ChEMBL ID: CHEMBL14854
- Molecule type: Small molecule
- Molecular weight: 421.45
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 70.07
- LogP: 3.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.69

## 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: Cc1nsc(-c2ccc(N3CCN(c4cccc(F)c4)CC3)nn2)n1
- Properties:
- ChEMBL ID: CHEMBL14713
- Molecule type: Small molecule
- Molecular weight: 356.43
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 58.04
- LogP: 2.77
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 8.22