jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of PDGFRA
- Assay organism: Homo sapiens
- Target name: Platelet-derived growth factor receptor alpha
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
- Properties:
- ChEMBL ID: CHEMBL1800685
- Preferred name: PPTN
- Molecule type: Small molecule
- Molecular weight: 475.51
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 7.36
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

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

## Reference Molecule A Other ChEMBL Evidence
- type % Control; relation =; value 100; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: C[C@@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N
- Properties:
- ChEMBL ID: CHEMBL3797887
- Preferred name: (S)-9s
- Molecule type: Small molecule
- Molecular weight: 300.75
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 95.66
- LogP: 2.2
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.91

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human A549 cells assessed as reduction in cell viability
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccc1)Nc1nnc(N2CCC(OCc3ccc(C(=O)NCCN4CCCC4)cc3)CC2)s1
- Properties:
- ChEMBL ID: CHEMBL5398009
- Molecular weight: 548.71
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 99.69
- LogP: 3.73
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1250; units nM; pChEMBL 5.9

## Query Molecule B
- Canonical SMILES: CN1CCC(CNC(=O)c2cccc(CN3CCN(c4nnc(NC(=O)Cc5ccccc5)s4)CC3)c2)CC1
- Properties:
- ChEMBL ID: CHEMBL5415662
- Molecular weight: 547.73
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 93.7
- LogP: 3.11
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: Jurkat
- Target name: Mitogen-activated protein kinase kinase kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C)nn(C)c3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
- Properties:
- ChEMBL ID: CHEMBL5267188
- Molecular weight: 556.6
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 155.21
- LogP: 3.02
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.31

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 65; units nM; pChEMBL 7.19

## Query Molecule B
- Canonical SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3ncccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
- Properties:
- ChEMBL ID: CHEMBL5284433
- Molecular weight: 539.57
- Heavy atoms: 40
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 150.28
- LogP: 3.38
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-DAMGO from rat mu opioid receptor transfected in HN9.10 cell membranes by scintillation counting analysis
- Assay organism: Rattus norvegicus
- Target name: Mu-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(C)=O)CC1
- Properties:
- ChEMBL ID: CHEMBL3613886
- Molecule type: Small molecule
- Molecular weight: 433.6
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.65
- LogP: 4.61
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.72

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 112.2; units nM; pChEMBL 6.95

## Query Molecule B
- Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(Cc2ccc3c(c2)CCC[C@@H]3O)CC1
- Properties:
- ChEMBL ID: CHEMBL3613882
- Molecule type: Small molecule
- Molecular weight: 392.54
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 43.78
- LogP: 4.46
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Competive inhibition of full length human METTL3/METTL14 expressed in Sf9 cells using single strand RNA 5'-AAGAACCGGACUAAGCU-3' and SAM as substrate incubated for 40 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: METTL3/METTL14
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NCCCCN2CCCC2)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL5270921
- Molecular weight: 405.46
- Heavy atoms: 29
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 151.65
- LogP: -0.98
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.06
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8700; units nM; pChEMBL 5.06

## Query Molecule B
- Canonical SMILES: CN1CCC(NC(=O)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL5282296
- Molecular weight: 377.41
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 151.65
- LogP: -1.76
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 4.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
- Assay organism: Escherichia coli
- Target name: Signal peptidase I
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli K-12

## Reference Molecule A
- Canonical SMILES: C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](C)O)Cc2cn(nn2)CCO[C@@H]2C[C@@H]3OB1O[C@@H]3C2
- Properties:
- ChEMBL ID: CHEMBL4292925
- Molecule type: Small molecule
- Molecular weight: 801.71
- Heavy atoms: 58
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 250.15
- LogP: -0.61
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.11

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 72; units nM; pChEMBL 7.14

## Query Molecule B
- Canonical SMILES: CCCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4283840
- Molecule type: Small molecule
- Molecular weight: 887.93
- Heavy atoms: 64
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 10
- TPSA: 253.3
- LogP: 2.82
- Rotatable bonds: 23
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory Ability Assay: The composition of the assay buffer used in the activity measurement was 50 mM Tris-HCl pH 7.5, 100 mM NaCl, 7.5 mM MgCl2, 3 mM KCl, 0.01% Tween 20, 0.1% BSA, 1 mM DTT. The enzymatic reaction was carried out hereto by using the peptide substrate labeled with ATP of 50 mM concentration and biotin of 0.5 mM concentration. The analysis of an EGFR activity inhibitory effect of the compound was carried out in accordance with the analysis reaction recipe below.Component 1: 4 ml of EGFR wild-type or mutation enzymeComponent 2: 2 ml of compound solutionComponent 3: 4 ml of peptide labeled with ATP and biotinThe enzymatic reaction was initiated by mixing Component 1 and Component 2 first, and then, adding component 3. After the reaction for 2 hours at 37° C., 10 ml of a measurement solution consisting of streptavidin-XL665 provided by Cisbio and anti-phosphotyrosine antibody labeled with europium was added to the enzymatic reaction solution and reacted for 1 hour at ambient temperature. Finally, the ratio of fluorescence values at 615 nm and 665 nm was obtained by using the Envision equipment of Perkin-Elmer, and the enzymatic activity was quantitatively measured, and the inhibitory ability of the compound was confirmed. The measurement values measured at the seven concentrations of the compound were analyzed by using the Prism program (version 5.01, Graphpad Software, Inc.), and IC50 value of the compound was calculated, which is an inhibitory ability indicator.
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(N2CCN(C3CCN(C(C)=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5805552
- Molecular weight: 629.19
- Heavy atoms: 43
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 132.03
- LogP: 4.13
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.32

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 820; units nM; pChEMBL 6.09; comment 1141181

## Query Molecule B
- Canonical SMILES: COc1cc(C2CCNCC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
- Properties:
- ChEMBL ID: CHEMBL5962278
- Molecular weight: 517.06
- Heavy atoms: 35
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 117.27
- LogP: 4.77
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 6.14
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Biochemical Kinase Assay: Liquid handling and incubation steps were done on an Innovadyne Nanodrop Express equipped with a robotic arm (Thermo CatX, Caliper Twister II) and an incubator (Liconic STX40, Thermo Cytomat 2C450). The assay plates were prepared by addition of 50 nl per well of compound solution in 90% DMSO. The kinase reactions were started by stepwise addition of 4.5 ul per well of peptide/ATP-solution (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 16 mM MgCl2, 1122 uM ATP, 4 uM peptide (5-Fluo-Ahx-KKKKEEIYFFFG-NH2, Biosyntan GmbH) and 4.5 ul per well of enzyme solution (50 mM HEPES, pH 7.5, 1 mM DTT, 0.02% Tween20, 0.02% BSA, 0.6% DMSO, 10 mM beta-glycerophosphate, and 10 uM sodium orthovanadate, 16 mM MgCl2, 6 nM FGFR4 (GST-FGFR4(388-802), produced in-house by expression in insect cells and affinity chromatography). Kinase reactions were incubated at 30° C. for 60 minutes and subsequently terminated by addition of 16 ul per well of stop solution (100 mM HEPES pH 7.5, 5% DMSO, 0.1% Caliper coating reagent, 10 mM EDTA, and 0.01% Brij35).
- Target name: Fibroblast growth factor receptor 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCNc1cc(NC(=O)N2CCCc3cc(N4CCOC4=O)c(C=O)nc32)ncc1C#N
- Properties:
- ChEMBL ID: CHEMBL3912896
- Molecule type: Small molecule
- Molecular weight: 465.47
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 149.78
- LogP: 2.16
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.2; units nM; pChEMBL 9.7; comment 370198

## Query Molecule B
- Canonical SMILES: COC[C@@H](Oc1cc(NC(=O)N2CCCc3cc(C(F)F)c(C=O)nc32)ncc1C#N)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL4106892
- Molecule type: Small molecule
- Molecular weight: 499.4
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 117.44
- LogP: 4.04
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.45

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 7.48
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against estrogen-negative human MDA-MB-231 cells at 10 uM after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CNc1nc2cc3c(=O)cc(-c4ccc(C(=O)N[C@@H](Cc5ccccc5)C(N)=O)cc4)oc3cc2n1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL1802815
- Molecule type: Small molecule
- Molecular weight: 613.72
- Heavy atoms: 46
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 132.25
- LogP: 5.75
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.17

## 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: COc1ccc(Nc2nc3cc4c(=O)cc(-c5ccc(C(=O)N[C@@H](CC(C)C)C(N)=O)cc5)oc4cc3n2[C@H](C)C2CCCCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL1802814
- Molecule type: Small molecule
- Molecular weight: 649.79
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 141.48
- LogP: 7.33
- Rotatable bonds: 11
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.53

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 cells assessed as inhibition of virus-induced cytopathic effect measured after 72 hrs by crystal violet staining based assay
- Assay organism: Severe acute respiratory syndrome coronavirus 2
- Target name: SARS-CoV-2
- Target type: ORGANISM
- Target organism: Severe acute respiratory syndrome coronavirus 2

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
- Properties:
- ChEMBL ID: CHEMBL4850298
- Molecule type: Unknown
- Molecular weight: 403.48
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 113.6
- LogP: 1.54
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(OC(F)(F)F)cc3)C[C@@H]21
- Properties:
- ChEMBL ID: CHEMBL5195325
- Molecular weight: 511.5
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.04
- LogP: 1.66
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 6.07
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HCV 1a NS3 protease
- Assay organism: Hepatitis C virus subtype 1a
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
- Properties:
- ChEMBL ID: CHEMBL297884
- Preferred name: CILUPREVIR
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 774.94
- Heavy atoms: 55
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 181.31
- LogP: 6.05
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.3; units nM; pChEMBL 9.52

## Query Molecule B
- Canonical SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
- Properties:
- ChEMBL ID: CHEMBL501849
- Preferred name: SIMEPREVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 749.96
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 156.89
- LogP: 5.25
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MCF7/Topo cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: N#CC1=C(N)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
- Properties:
- ChEMBL ID: CHEMBL321336
- Molecule type: Small molecule
- Molecular weight: 343.34
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 102.18
- LogP: 3.97
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.93
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11.8; units nM; pChEMBL 7.93

## Query Molecule B
- Canonical SMILES: COc1c(Br)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1Br
- Properties:
- ChEMBL ID: CHEMBL4473535
- Molecule type: Unknown
- Molecular weight: 486.16
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 68.27
- LogP: 5.59
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 7.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of the uptake of [3H]MTX influx into MOLT-4 cells.
- Assay organism: Homo sapiens
- Assay cell type: MOLT-4
- Target name: MOLT-4
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C1CNc2nc(N)nc(O)c2C1
- Properties:
- ChEMBL ID: CHEMBL156308
- Molecule type: Small molecule
- Molecular weight: 458.48
- Heavy atoms: 33
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 191
- LogP: 0.28
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22000; units nM; pChEMBL 4.66

## Query Molecule B
- Canonical SMILES: Nc1nc(O)c2c(n1)NCC(NCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
- Properties:
- ChEMBL ID: CHEMBL157230
- Molecule type: Small molecule
- Molecular weight: 444.45
- Heavy atoms: 32
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 199.79
- LogP: -0.06
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.76