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: Antiproliferative activity against human KB cells after 4 days by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: KB
- Target name: KB
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2419941
- Molecule type: Unknown
- Molecular weight: 1089.25
- Heavy atoms: 77
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 17
- TPSA: 326.64
- LogP: 2.76
- Rotatable bonds: 26
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20.8; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL2103835
- Molecule type: Small molecule
- Molecular weight: 717.99
- Heavy atoms: 51
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 149.54
- LogP: 3.53
- Rotatable bonds: 20
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 9.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of N-terminal GST-tagged wild-type WEE1 (215 to 646 residues) (unknown origin) expressed in Sf21 insect cells incubated for 60 mins in presence of ATP by ELISA
- Assay organism: Homo sapiens
- Assay cell type: Sf21
- Target name: Wee1-like protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(C)C[C@H]5C4)cc3)nc2n1-c1ccc(C(C)(C)O)cn1
- Properties:
- ChEMBL ID: CHEMBL5197954
- Molecular weight: 526.65
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.34
- LogP: 3.13
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.74
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.83; units nM; pChEMBL 8.74

## Query Molecule B
- Canonical SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4C[C@H]5CN(CC6CC6)C[C@H]5C4)cc3)nc2n1-c1ccc(C(C)(C)O)cn1
- Properties:
- ChEMBL ID: CHEMBL5194787
- Molecular weight: 566.71
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 104.34
- LogP: 3.91
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human KB31 cells after 48 hrs by SRB method
- Assay organism: Homo sapiens
- Assay cell type: KB 3-1
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL412737
- Molecule type: Small molecule
- Molecular weight: 636.69
- Heavy atoms: 46
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 11
- TPSA: 140.73
- LogP: 4.46
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27300; units nM; pChEMBL 4.56

## Query Molecule B
- Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL437152
- Preferred name: ORBICULIN G
- Molecule type: Small molecule
- Molecular weight: 640.73
- Heavy atoms: 47
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 114.43
- LogP: 6.21
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 4.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to acetylcholine receptor in isolated Gallus gallus (chicken) biventar cervicis muscle assessed as reduction of twitch response to carbachol in presence of neostigmine
- Assay organism: Gallus gallus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1[C@@H](N2CCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](N5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C.CI
- Properties:
- ChEMBL ID: CHEMBL2260876
- Molecule type: Unknown
- Molecular weight: 612.68
- Heavy atoms: 36
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 32.78
- LogP: 6.94
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.97
- QED: 0.2

## 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: CI.C[C@]12CC[C@H](N3CCCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCCC3)C[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL2260877
- Molecule type: Unknown
- Molecular weight: 570.64
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 26.71
- LogP: 6.37
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Klebsiella pneumoniae ATCC 13883 assessed as inhibition of bacterial growth incubated for 18 hrs in presence of 150 mM NaCl
- Assay organism: Klebsiella pneumoniae
- Target name: Klebsiella pneumoniae
- Target type: ORGANISM
- Target organism: Klebsiella pneumoniae

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](N)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3115751
- Molecule type: Protein
- Molecular weight: 1394.6
- Heavy atoms: 99
- Hydrogen bond donors: 21
- Hydrogen bond acceptors: 20
- TPSA: 584.13
- LogP: -5.91
- Rotatable bonds: 44
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.03

## 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[C@H](C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](CCN)NC(=O)[C@H](NC(=O)[C@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5561258
- Molecular weight: 1465.68
- Heavy atoms: 104
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 21
- TPSA: 613.23
- LogP: -6.41
- Rotatable bonds: 46
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells after 24 hrs by MTT 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: C[C@@H]1CC[C@]2(C(=O)Nc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
- Properties:
- ChEMBL ID: CHEMBL2376772
- Molecule type: Small molecule
- Molecular weight: 563.82
- Heavy atoms: 41
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 89.79
- LogP: 6.73
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 64650; units nM; pChEMBL 4.19

## Query Molecule B
- Canonical SMILES: CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@](C(=O)NCCCO)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL2376777
- Molecule type: Small molecule
- Molecular weight: 629.88
- Heavy atoms: 45
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 122.16
- LogP: 5.73
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human hippocampus at 4 MBq/200 ml after 90 mins by in vitro autoradiography in presence of MAO-B inhibitor rasagiline
- Assay organism: Homo sapiens
- Assay tissue: Hippocampus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C#CCN(C)[C@H](C[18F])Cc1ccco1
- Properties:
- ChEMBL ID: CHEMBL2332207
- Molecule type: Small molecule
- Molecular weight: 194.24
- Heavy atoms: 14
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 16.38
- LogP: 1.73
- Rotatable bonds: 5
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.66

## 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 Drug uptake; comment Not Active

## Query Molecule B
- Canonical SMILES: C#CCN(C)[C@H](C[18F])CC(C)C
- Properties:
- ChEMBL ID: CHEMBL2332206
- Molecule type: Small molecule
- Molecular weight: 170.26
- Heavy atoms: 12
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 3.24
- LogP: 1.94
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: The factor XIa inhibition of the inventive substances is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 uM to 0.01 uM; resulting final concentrations in the test: 50 uM to 0 uM). In each case 1 ul of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 ul of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride solution; 5 mM of calcium chloride solution; 0.1% of bovine serum albumin) and 20 ul of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 ul of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 uM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm). The measured emissions of the test batches with test substance are compared to those of control batches without test substance (only dimethyl sulphoxide instead of test substance in dimethyl sulphoxide), and IC50 values are calculated from the concentration/activity relationships.
- Assay organism: Homo sapiens
- Target name: Coagulation factor XI
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Cl)cc1-c1cc(=O)n(CC(=O)Nc2ccc(-c3cc(=O)[nH][nH]3)cc2)c2c1C(=O)CC2
- Properties:
- ChEMBL ID: CHEMBL3893821
- Molecule type: Small molecule
- Molecular weight: 499.91
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 140.61
- LogP: 3.49
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.39

## 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; comment 438961

## Query Molecule B
- Canonical SMILES: O=C(Cn1c2c(c(-c3cccc(Cl)c3)cc1=O)C(=O)NC2)Nc1ccc(-c2nnn[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL3903980
- Molecule type: Small molecule
- Molecular weight: 461.87
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 134.66
- LogP: 2.23
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human NCI60 cells by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: Panel NCI-60 (60 carcinoma cell lines)
- Target name: Panel NCI-60 (60 carcinoma cell lines)
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1cccc(COc2ccc(Nc3ncnc4onc(-c5ccccc5)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL4854724
- Molecule type: Unknown
- Molecular weight: 428.88
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.07
- LogP: 6.26
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.34

## 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: c1ccc(Nc2ncnc3onc(-c4ccccc4)c23)cc1
- Properties:
- ChEMBL ID: CHEMBL4858242
- Molecule type: Unknown
- Molecular weight: 288.31
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 63.84
- LogP: 4.03
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against multidrug-resistant human HL60 cells
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
- Properties:
- ChEMBL ID: CHEMBL428647
- Preferred name: PACLITAXEL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 853.92
- Heavy atoms: 62
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 221.29
- LogP: 3.74
- Rotatable bonds: 10
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5000; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1972860
- Preferred name: ELESCLOMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 400.53
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.68
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 7.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of CSF1R (unknown origin) by DiscoverX KINOMEscan assay
- Assay organism: Homo sapiens
- Target name: Macrophage colony-stimulating factor 1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL5407194
- Molecular weight: 584.6
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.54
- LogP: 5.93
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 107.8; units nM; pChEMBL 6.97

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL5407834
- Molecular weight: 530.63
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 117.54
- LogP: 5.38
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of dofetilide from human ERG
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ccnc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2011950
- Molecule type: Small molecule
- Molecular weight: 312.76
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.06
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.37
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 430; units nM; pChEMBL 6.37

## Query Molecule B
- Canonical SMILES: Nc1cncc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1
- Properties:
- ChEMBL ID: CHEMBL2012017
- Molecule type: Small molecule
- Molecular weight: 312.76
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.06
- LogP: 4.25
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human K562 cells assessed as reduction in cell viability after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: K562
- Target name: K562
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1NC(=O)CCN1Cc2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1)OCO3
- Properties:
- ChEMBL ID: CHEMBL4176636
- Molecule type: Small molecule
- Molecular weight: 520.54
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 96.95
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 23050; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: COc1ccc(NC(=O)CCN2Cc3cc(OC)c4c(c3-c3c(cc(OC)c5c3OCO5)C2)OCO4)cc1
- Properties:
- ChEMBL ID: CHEMBL4168776
- Molecule type: Small molecule
- Molecular weight: 520.54
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 96.95
- LogP: 4.18
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 4.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: SANGER: Inhibition of human NCI-H2291 cell growth in a cell viability assay.
- Assay organism: Homo sapiens
- Assay cell type: NCI-H2291
- Target name: NCI-H2291
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O
- Properties:
- ChEMBL ID: CHEMBL189963
- Preferred name: PALBOCICLIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 447.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 105.04
- LogP: 2.97
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26654.07; units nM; pChEMBL 4.57

## Query Molecule B
- Canonical SMILES: CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1972860
- Preferred name: ELESCLOMOL
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 400.53
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 64.68
- LogP: 2.05
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.87