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: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
- Assay organism: Homo sapiens
- Target name: CDK2/Cyclin A2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3cc4ccccc4cn3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4785808
- Molecule type: Unknown
- Molecular weight: 386.46
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 74.33
- LogP: 3.69
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.66

## 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: COc1cc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)ccc1NC(=O)/C=C/CN(C)C
- Properties:
- ChEMBL ID: CHEMBL4800695
- Molecule type: Unknown
- Molecular weight: 474.57
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 99.69
- LogP: 3.02
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element-luciferase reporter gene incubated for 2 hrs by steady-glo luciferase assay
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Glucose-dependent insulinotropic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC(N(c2cc(OC3CN(S(C)(=O)=O)C3)ncn2)C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4851910
- Molecule type: Unknown
- Molecular weight: 495.52
- Heavy atoms: 33
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.17
- LogP: 2.22
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 7100; units nM; pChEMBL 5.15

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)N1CCC(N(c2cc(OCC3CN(S(C)(=O)=O)C3)ncn2)C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL4857801
- Molecule type: Unknown
- Molecular weight: 509.55
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 105.17
- LogP: 2.47
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 6.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to NT647-labeled His-tagged NM23-H2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by microscale thermophoresis method
- Assay organism: Homo sapiens
- Target name: Nucleoside diphosphate kinase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2cc3nc4n(c(=O)c3cc2F)CC/C4=C\c2ccc(NC(=O)CCN3CCN(CCO)CC3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4105151
- Molecule type: Small molecule
- Molecular weight: 589.72
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 97.18
- LogP: 2.17
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.41

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 1800; units nM; pChEMBL 5.75

## Query Molecule B
- Canonical SMILES: O=C(CCN1CCCC1)Nc1ccc(/C=C2\CCCn3c2nc2cc(NC(=O)CCN4CCCC4)ccc2c3=O)cc1
- Properties:
- ChEMBL ID: CHEMBL4079924
- Molecule type: Small molecule
- Molecular weight: 568.72
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 99.57
- LogP: 4.58
- Rotatable bonds: 9
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 4.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug localization in lysosome of mouse NIH3T3 cells at 1 uM incubated for 60 mins by lyso-tracker red based confocal microscopic method
- Assay organism: Mus musculus
- Assay cell type: NIH3T3
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: N[C@H]1CCN(C(=O)c2cc3c(O)c4c(c(O)c3s2)C(=O)c2ccccc2C4=O)C1
- Properties:
- ChEMBL ID: CHEMBL4873972
- Molecule type: Unknown
- Molecular weight: 408.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 120.93
- LogP: 2.26
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- 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 Drug uptake; comment Active

## Query Molecule B
- Canonical SMILES: N[C@H]1CCN(C(=O)c2cc3c(O)c4c(c(O)c3o2)C(=O)c2ccccc2C4=O)C1
- Properties:
- ChEMBL ID: CHEMBL4589468
- Molecule type: Unknown
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 134.07
- LogP: 1.79
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as reduction in cell viability incubated for 72 hrs by resazurin 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: CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](OC(C)=O)C[C@]32O)C1
- Properties:
- ChEMBL ID: CHEMBL1080313
- Preferred name: GITOXIGENIN DIACETATE
- Molecule type: Small molecule
- Molecular weight: 474.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.13
- LogP: 3.72
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccoc4)[C@@H](O)C[C@]32O)C1
- Properties:
- ChEMBL ID: CHEMBL4800377
- Molecule type: Unknown
- Molecular weight: 488.79
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 62.83
- LogP: 6.88
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 4.71
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human BxPC3 cells assessed as cell growth inhibition after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BXPC-3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Properties:
- ChEMBL ID: CHEMBL50
- Preferred name: QUERCETIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 302.24
- Heavy atoms: 22
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 131.36
- LogP: 1.99
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 24120; units nM; pChEMBL 4.62

## Query Molecule B
- Canonical SMILES: Oc1cc(O)c2c(=[Se])cc(-c3ccccc3)oc2c1
- Properties:
- ChEMBL ID: CHEMBL3578023
- Molecule type: Small molecule
- Molecular weight: 317.2
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 53.6
- LogP: 3.21
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Positive allosteric modulation of recombinant rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current at 10 to 30 uM by two-electrode voltage clamp method relative to control
- Assay organism: Rattus norvegicus
- Target name: Glutamate NMDA receptor; Grin1/Grin2b
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COc1ccc(OCC2c3ccsc3CCN2C(=S)c2cccc(Cl)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4636274
- Molecule type: Unknown
- Molecular weight: 429.99
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 21.7
- LogP: 5.76
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.48

## 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(OCC2c3cccn3CC(=O)N2Cc2cccc(C(F)(F)F)c2)cc1
- Properties:
- ChEMBL ID: CHEMBL4641889
- Molecule type: Unknown
- Molecular weight: 430.43
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 4.68
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: Counterscreen of A1 inhibitors in HMC1-8 Mcl1 dependent cells, viability readout Measured in Cell-Based System Using Plate Reader - 2045-12_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2526]
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCSc1c([N+](=O)[O-])c(=O)oc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL1899091
- Molecule type: Small molecule
- Molecular weight: 251.26
- Heavy atoms: 17
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.35
- LogP: 2.81
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type AC50; relation =; value 23371; units nM; pChEMBL 4.63; comment active

## Query Molecule B
- Canonical SMILES: Cc1ccc(Sc2c([N+](=O)[O-])cnc3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL1892400
- Molecule type: Small molecule
- Molecular weight: 296.35
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.03
- LogP: 4.6
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against paclitaxel-resistant human 1A9PTX22 cells harboring point mutation in beta-tubulin after 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: 1A9/ptx-22
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
- Properties:
- ChEMBL ID: CHEMBL126916
- Molecule type: Small molecule
- Molecular weight: 853.96
- Heavy atoms: 61
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 230.52
- LogP: 3.81
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3.94; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(OC)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL467163
- Molecule type: Small molecule
- Molecular weight: 873.99
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 16
- TPSA: 239.75
- LogP: 3.9
- Rotatable bonds: 12
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.69
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 8.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Axl
- Target name: Tyrosine-protein kinase receptor UFO
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccccc5[nH]4)c4ccccc43)C2)CN1
- Properties:
- ChEMBL ID: CHEMBL1933551
- Molecule type: Small molecule
- Molecular weight: 414.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 51.37
- LogP: 3.91
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.67

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 18400; units nM; pChEMBL 4.74

## Query Molecule B
- Canonical SMILES: C[C@@H]1CCC(N2CC[C@]3(CN(C(=O)c4cc5ccc(F)cc5[nH]4)c4ccccc43)C2)CN1
- Properties:
- ChEMBL ID: CHEMBL1933552
- Molecule type: Small molecule
- Molecular weight: 432.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 51.37
- LogP: 4.05
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Agonist activity at human thyroid hormone receptor beta-1 expressed in COS1 cells by transactivation assay after 40 hrs
- Assay organism: Homo sapiens
- Assay cell type: COS-1
- Target name: Thyroid hormone receptor beta
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CC2SC(=O)NC2=O)cc(C)c1N(CC(C)C)c1ccc(O)c(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL243417
- Molecule type: Small molecule
- Molecular weight: 440.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.64
- LogP: 5.82
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1cc(CC2SC(=O)NC2=O)cc(C)c1N(C)c1ccc(O)c(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL243207
- Molecule type: Small molecule
- Molecular weight: 398.53
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 69.64
- LogP: 4.79
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein mediated-transcriptional activity by MMTV-promoter driven luciferase reporter gene assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: Glucocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](OCc3ccc(Cl)cc3)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL3933702
- Molecule type: Small molecule
- Molecular weight: 569.15
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 71.45
- LogP: 7.1
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.07; units nM; pChEMBL 10.15

## Query Molecule B
- Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C
- Properties:
- ChEMBL ID: CHEMBL3937406
- Molecule type: Small molecule
- Molecular weight: 444.58
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.45
- LogP: 4.22
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 6.2
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro ability to inhibit des-Gly[125I-Tyr, DLeu, NMeLeu,Pro-NEt]-GnRH radioligand binding to the cloned human GnRH receptor stably expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(-n2c(=O)n(CCC(N)c3ccccc3C)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL176284
- Molecule type: Small molecule
- Molecular weight: 508.53
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 101.25
- LogP: 2.89
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 75; units nM; pChEMBL 7.12

## Query Molecule B
- Canonical SMILES: COc1cccc(-n2c(=O)n(CCC(N)c3cccnc3)c(=O)n(Cc3c(F)cccc3F)c2=O)c1
- Properties:
- ChEMBL ID: CHEMBL360472
- Molecule type: Small molecule
- Molecular weight: 495.49
- Heavy atoms: 36
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 114.14
- LogP: 1.98
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 6.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cells
- Assay organism: Homo sapiens
- Target name: GABA-A receptor; alpha-1/beta-3/gamma-2
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2ccccc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL301195
- Molecule type: Small molecule
- Molecular weight: 349.39
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.53
- LogP: 3.51
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.2
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 625; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: COC(=O)c1cc(-c2ccc(OC)cc2)c(-c2cccnc2)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL291335
- Molecule type: Small molecule
- Molecular weight: 350.37
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 70.42
- LogP: 2.91
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.17
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Growth inhibition of human A549 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.31
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 49050; units nM; pChEMBL 4.31

## Query Molecule B
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
- Properties:
- ChEMBL ID: CHEMBL107
- Preferred name: COLCHICINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 399.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 83.09
- LogP: 2.87
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 4.23