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 FLT3 in human MV4-11 cells assessed as FLT3 phosphorylation
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: Receptor-type tyrosine-protein kinase FLT3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2ccc(o2)COC/1
- Properties:
- ChEMBL ID: CHEMBL2035185
- Preferred name: CT-1578
- Molecule type: Small molecule
- Max clinical phase: 1
- Molecular weight: 462.55
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 81.88
- LogP: 4.56
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 60; units nM; pChEMBL 7.22

## Query Molecule B
- Canonical SMILES: CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
- Properties:
- ChEMBL ID: CHEMBL1944698
- Preferred name: ZOTIRACICLIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 372.47
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 50.28
- LogP: 4.66
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.31

Answer: 7.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells by ELISA
- Assay cell type: T2
- Target name: HLA class II histocompatibility antigen, DRB1-15 beta chain
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CN1C(=O)c2cc3ccc(N(C)C)cc3cc2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1253323
- Molecule type: Protein
- Molecular weight: 1099.28
- Heavy atoms: 77
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 418.87
- LogP: -3.07
- Rotatable bonds: 30
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.5; units nM; pChEMBL 7.94

## Query Molecule B
- Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CN1C(=O)c2ccc(N(C)C)cc2C1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL1253322
- Molecule type: Protein
- Molecular weight: 1049.22
- Heavy atoms: 73
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 16
- TPSA: 418.87
- LogP: -4.23
- Rotatable bonds: 30
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.9

Answer: 8.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: AbsAC40_uM
- Label type: binary
- Binary semantics: activity
- Assay description: PubChem BioAssay. qPCR Assay for MLANA Expression Measured in Cell-Based System Using RT-PCR - 2084-13_Inhibitor_Dose_DryPowder_Activity. (absACnn = the concentration at which the curve crosses threshold nn uM) (Class of assay: confirmatory)
- Target name: Microphthalmia-associated transcription factor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C(NS(=O)(=O)c2cccs2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL3188115
- Molecule type: Small molecule
- Molecular weight: 349.39
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 89.54
- LogP: 1.96
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.91

## 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 AbsAC40_uM; relation =; value 10.54; units uM; comment active

## Query Molecule B
- Canonical SMILES: CN1CCN(C2=C(Nc3ccc(F)cc3F)C(=O)c3ccccc3C2=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3186593
- Molecule type: Small molecule
- Molecular weight: 383.4
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.65
- LogP: 2.91
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.24

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C
- Target name: Papain
- Target type: SINGLE PROTEIN
- Target organism: Carica papaya

## Reference Molecule A
- Canonical SMILES: CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)NO
- Properties:
- ChEMBL ID: CHEMBL115760
- Molecule type: Small molecule
- Molecular weight: 329.4
- Heavy atoms: 23
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 120.06
- LogP: -0.05
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6600; units nM; pChEMBL 5.18

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
- Properties:
- ChEMBL ID: CHEMBL63440
- Preferred name: ALOXISTATIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 342.44
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 97.03
- LogP: 1.01
- Rotatable bonds: 10
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: KinaseGlo Assay: PKR: Commercially available recombinant human GST-PKR (1.5 uM-2 uM stock) is diluted to 500 nM in assay buffer (20 mM Tris-HCl, pH 7.2, 10 mM KCl, 10 mM MgCl2, 10% glycerol). Preactivated PKR is dispensed to 384/96-well black plates at 3.12/12.5 uls/well using the liquid handler Janus. Appropriate dilutions of inhibitors are added to 384/96-well plate followed by 6.6 uM ATP (final) and incubated for 10 minutes at room temperature. The remaining ATP/well is determined by adding 6.25/25 uls/well Kinase-Glo assay mix (Promega) and luminescence is measured on EnVision luminescence plate reader (integration time, 0.2 sec; Perkin-Elmer, Mass., USA).
- Assay organism: Homo sapiens
- Target name: Interferon-induced, double-stranded RNA-activated protein kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CS(C)(=O)=NC(=O)c1cncc(-c2cc3cc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)ccc3s2)c1
- Properties:
- ChEMBL ID: CHEMBL5878808
- Molecular weight: 550.56
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 100.52
- LogP: 6.63
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 551; units nM; pChEMBL 6.26; comment 896431

## Query Molecule B
- Canonical SMILES: CS(C)(=O)=NC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3s2)c1
- Properties:
- ChEMBL ID: CHEMBL5783751
- Molecular weight: 582.03
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 126.54
- LogP: 6.73
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 7.16
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Serine/threonine-protein kinase DCLK3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
- Properties:
- ChEMBL ID: CHEMBL4576489
- Molecule type: Unknown
- Molecular weight: 915.85
- Heavy atoms: 67
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 125.39
- LogP: 6.73
- Rotatable bonds: 17
- Ring count: 11
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.98
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 104; units nM; pChEMBL 6.98

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL1229592
- Molecule type: Small molecule
- Molecular weight: 494.98
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 91.85
- LogP: 4.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HGC27 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HGC-27
- Target name: HGC-27
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](OC(=O)CC(C)C)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4458817
- Molecule type: Unknown
- Molecular weight: 857.11
- Heavy atoms: 60
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 170.11
- LogP: 3.45
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.14

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

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 860; units nM; pChEMBL 6.07

## Query Molecule B
- Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](OC(=O)c3ccccc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
- Properties:
- ChEMBL ID: CHEMBL4466147
- Molecule type: Unknown
- Molecular weight: 877.1
- Heavy atoms: 62
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 170.11
- LogP: 3.72
- Rotatable bonds: 14
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS,TP53,CDKN2A and DPC4/SMAD4 mutations assessed as inhibition of cell growth incubated for 72 hrs by CCK-8 assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)O)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5186801
- Molecular weight: 544.08
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 124.52
- LogP: 5.1
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1133; units nM; pChEMBL 5.95

## Query Molecule B
- Canonical SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(=O)NCCCCCC(=O)NO)CC3)cc2)ncc1Cl
- Properties:
- ChEMBL ID: CHEMBL5206909
- Molecular weight: 658.23
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 165.65
- LogP: 5.2
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 5.93
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at 5HT2A receptor (unknown origin) expressed in HEK293 cells by FLIPR calcium flux 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: CCN(C)CCc1c[nH]c2ccc(F)cc12.Cl
- Properties:
- ChEMBL ID: CHEMBL4873240
- Molecule type: Unknown
- Molecular weight: 256.75
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.89

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 20.6; units nM; pChEMBL 7.69

## Query Molecule B
- Canonical SMILES: CN(C)CCc1c[nH]c2ccccc12
- Properties:
- ChEMBL ID: CHEMBL12420
- Preferred name: N,N-DIMETHYLTRYPTAMINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 188.27
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 19.03
- LogP: 2.27
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Met Kinase Assay: Human Met (residues R974-S1390 with A1209G and V1290L, 3.4 nM) was incubated with 8 mM MOPS pH 7, 0.2 mM EDTA, 250 μM KKKGQEEEYVFIE (SEO ID NO. 45), 1 mM sodium orthovanadate, 5 mM sodium-6-glycerophosphate, 10 mM magnesium acetate, and 10 μM [γ-33P-ATP]. The reaction was initiated by the addition of the Mg/ATP mix. After incubation for 40 minutes at room temperature, the reaction was stopped by the addition of phosphoric acid to a concentration of 0.5%. A reaction aliquot of 10 sL was then spotted onto a P30 filtermat and washed four times for 4 minutes in 0.42% phosphoric acid and once in methanol prior to drying and scintillation counting. Incorporated 33P was measured using the Wallac Microbeta scintillation counter (Perkin Elmer).
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1ccc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL5880361
- Molecular weight: 498.51
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 109.42
- LogP: 4.88
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 55; units nM; pChEMBL 7.26; comment 1236565

## Query Molecule B
- Canonical SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1N1CCC1
- Properties:
- ChEMBL ID: CHEMBL5847889
- Molecular weight: 526.57
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 92.79
- LogP: 5.74
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 7.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of RXR/LXR heterodimer in mouse RAW264.7 cells assessed as potentiation of T0901317-induced increase in ABCA1 mRNA level at 10 uM by quantitative RT-PCR analysis
- Assay organism: Mus musculus
- Assay cell type: RAW264.7
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C)(C)C(O)C2
- Properties:
- ChEMBL ID: CHEMBL3314593
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.5

## 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)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc2c1OC(C(C)(C)O)C2
- Properties:
- ChEMBL ID: CHEMBL3314592
- Molecule type: Small molecule
- Molecular weight: 476.61
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.99
- LogP: 6.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A2780 cells incubated for 72 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: O=C(CCSSc1ccccc1/C=N/NC(=O)c1ccccc1)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5196995
- Molecular weight: 521.62
- Heavy atoms: 35
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 160.71
- LogP: 0.5
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.28
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5300; units nM; pChEMBL 5.28

## Query Molecule B
- Canonical SMILES: O=C(CCSSc1ccccc1/C=N/NC(=O)c1ccccc1)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL5188074
- Molecular weight: 522.6
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 157.91
- LogP: 0.92
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of fluorescent tracer from N-terminus of human GAK expressed in HEK293T cells after 2 hrs by NanoBRET target engagement assay
- Assay organism: Homo sapiens
- Target name: Cyclin-G-associated kinase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL4443342
- Molecule type: Unknown
- Molecular weight: 389.25
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 52.61
- LogP: 4.77
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 120; units nM; pChEMBL 6.92

## Query Molecule B
- Canonical SMILES: Clc1cc2cc(c1)-c1cnn3ccc(nc13)NCCOCCO2
- Properties:
- ChEMBL ID: CHEMBL4531690
- Molecule type: Unknown
- Molecular weight: 330.78
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.68
- LogP: 2.87
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 10.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-ZM 241385 from rat adenosine A2A receptor expressed in CHO cell membrane
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Adenosine receptor A2a
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: COC1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL271786
- Molecule type: Small molecule
- Molecular weight: 424.51
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 98.31
- LogP: 2.9
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1600; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
- Properties:
- ChEMBL ID: CHEMBL272637
- Molecule type: Small molecule
- Molecular weight: 437.55
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 92.32
- LogP: 2.67
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.56