jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant
- Assay organism: Homo sapiens
- Assay cell type: HEK293T
- Target name: Oxysterol-binding protein 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1
- Properties:
- ChEMBL ID: CHEMBL375269
- Molecule type: Small molecule
- Molecular weight: 873.05
- Heavy atoms: 62
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 15
- TPSA: 216.97
- LogP: 4.02
- Rotatable bonds: 13
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 16; units nM; pChEMBL 7.8

## Query Molecule B
- Canonical SMILES: C[C@@H]1[C@@]2(CC[C@](C)(O)CO2)O[C@H]2C=C3[C@@H]4[C@@H](O)C[C@H]5Cc6nc7c(nc6C[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@]21O)C[C@@H]1CC[C@H]2[C@H]3C[C@@H]4O[C@@]5(CCC(C)(C)O5)[C@@H](C)[C@@H]4[C@@]3(C)[C@H](O)C[C@@H]2[C@@]1(C)C7
- Properties:
- ChEMBL ID: CHEMBL5425718
- Molecular weight: 899.22
- Heavy atoms: 65
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 163.85
- LogP: 6.4
- Rotatable bonds: 0
- Ring count: 13
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.89
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 7.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of ERK1/2 phosphorylation in mouse BaF3 cells harboring L858R mutant assessed as ERK1/2 phosphorylation at 10 to 1000 nM incubated for 8 hrs by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: BaF3
- Target name: Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1)
- Target type: PROTEIN FAMILY
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
- Properties:
- ChEMBL ID: CHEMBL5206697
- Molecular weight: 335.72
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 87.5
- LogP: 3.59
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.63

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: COc1cc2ncnc3c2cc1OCCOCCOCCOc1cc(F)c(Cl)cc1N3
- Properties:
- ChEMBL ID: CHEMBL5180914
- Molecular weight: 449.87
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 83.96
- LogP: 3.98
- Rotatable bonds: 1
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity in mouse J774 cells assessed as reduction in LPS-induced nitric oxide production at 30 uM after 24 hrs by Griess assay
- Assay organism: Mus musculus
- Assay cell type: J774
- Target name: J774
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL109266
- Preferred name: RHAPONTIN
- Molecule type: Small molecule
- Molecular weight: 420.41
- Heavy atoms: 30
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 9
- TPSA: 149.07
- LogP: 0.46
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.37

## 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: OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL358769
- Molecule type: Small molecule
- Molecular weight: 406.39
- Heavy atoms: 29
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 160.07
- LogP: 0.15
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.8

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
- Assay organism: Homo sapiens
- Target name: Neuronal acetylcholine receptor; alpha3/beta4
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3104236
- Molecule type: Protein
- Molecular weight: 1609.82
- Heavy atoms: 109
- Hydrogen bond donors: 22
- Hydrogen bond acceptors: 27
- TPSA: 703.68
- LogP: -11.34
- Rotatable bonds: 17
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 755; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL3104238
- Molecule type: Protein
- Molecular weight: 1981.3
- Heavy atoms: 135
- Hydrogen bond donors: 26
- Hydrogen bond acceptors: 31
- TPSA: 835.05
- LogP: -11.2
- Rotatable bonds: 27
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.59

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells assessed as decrease in cell proliferation after 48 hrs by MTT colorimetric 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: C[C@@H](CC[C@H]1O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](OCc6ccc(F)cc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CN1CCNCC1
- Properties:
- ChEMBL ID: CHEMBL4081618
- Molecule type: Small molecule
- Molecular weight: 594.9
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 33.73
- LogP: 7.7
- Rotatable bonds: 8
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.33

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.78
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 16670; units nM; pChEMBL 4.78

## Query Molecule B
- Canonical SMILES: COc1ccc(CO[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]5[C@H](C)[C@@H](CC[C@H](C)CN6CCN(C)CC6)O[C@H]5C[C@@H]43)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL4063003
- Molecule type: Small molecule
- Molecular weight: 620.96
- Heavy atoms: 45
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 34.17
- LogP: 7.92
- Rotatable bonds: 9
- Ring count: 7
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.85
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.72

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/PR/8/34) (H1N1) RNA-dependent-RNA polymerase 6His-tagged-PA/GST-tagged-BP 1 interaction by ELISA
- Assay organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))
- Target name: PA/PB1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))

## Reference Molecule A
- Canonical SMILES: CC1=CC(c2ccccc2)n2nc(NC(=O)c3ccc([N+](=O)[O-])cc3)nc2N1
- Properties:
- ChEMBL ID: CHEMBL3577809
- Molecule type: Small molecule
- Molecular weight: 376.38
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 114.98
- LogP: 3.36
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 75000; units nM; pChEMBL 4.12

## Query Molecule B
- Canonical SMILES: COC(=O)C1=C(N)N(c2cccc(Cl)c2C)C2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL3288047
- Molecule type: Small molecule
- Molecular weight: 466.92
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.09
- LogP: 4.33
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.67

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug uptake
- Label type: binary
- Binary semantics: activity
- Assay description: Drug uptake in human A549 cells measured after 1 to 24 hrs by fluorescence spectrophotometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCNC(=N)N)[C@@H](CCC(=O)OC)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4582691
- Molecule type: Unknown
- Molecular weight: 708.86
- Heavy atoms: 52
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 200.96
- LogP: 5.68
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.06

## 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: C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCN/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](CCC(=O)OC)[C@@H]3C
- Properties:
- ChEMBL ID: CHEMBL4551107
- Molecule type: Unknown
- Molecular weight: 909.1
- Heavy atoms: 66
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 11
- TPSA: 228.08
- LogP: 8.61
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of yeast FTase in presence of farnesyl pyrophosphate
- Assay organism: Saccharomyces cerevisiae
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: NCCCCNCCCNC(=O)C(=O)c1c[nH]c2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1773910
- Preferred name: DIDEMNIDINE A
- Molecule type: Small molecule
- Molecular weight: 544.45
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 174.61
- LogP: 2.45
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.11

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: NCCCCNCCCNC(=O)C(=O)c1c[nH]c2cc(Br)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1773911
- Preferred name: DIDEMNIDINE B
- Molecule type: Small molecule
- Molecular weight: 623.35
- Heavy atoms: 38
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 174.61
- LogP: 3.21
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiplasmodial activity against ring stage of Plasmodium falciparum 3D7 expressing ABCI3-HAreg assessed as inhibition of parasite proliferation incubated for 72 hrs in presence of ABCI3 inhibitor, GlcN by SYBR dye based flow cytometry
- Assay organism: Plasmodium falciparum
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N3CCOc4ccncc43)c12
- Properties:
- ChEMBL ID: CHEMBL5613620
- Molecular weight: 391.48
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 73.14
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.8; units nM; pChEMBL 9.1

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 7.95
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Caliper Mobility Shift Assay
- Assay organism: Homo sapiens
- Target name: Epidermal growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(C2CCN(C)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3781897
- Molecule type: Small molecule
- Molecular weight: 432.52
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.46
- LogP: 4.19
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.54

## 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 634; units nM; pChEMBL 6.2

## Query Molecule B
- Canonical SMILES: CN1CCN(c2ccc(NC(=O)c3c(NCCc4ccc(Cl)cc4)cc[nH]c3=O)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL3780553
- Molecule type: Small molecule
- Molecular weight: 465.99
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 80.47
- LogP: 3.69
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Time dependent inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 30 mins followed by substrate addition by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: Cytochrome P450 3A4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL397983
- Molecule type: Small molecule
- Molecular weight: 603.6
- Heavy atoms: 44
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 99.44
- LogP: 5.81
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL23
- Preferred name: DILTIAZEM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 414.53
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 59.08
- LogP: 3.37
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza virus A/Netherlands/602/2009 Neuraminidase using MUNANA as substrate incubated for 60 mins by fluorescence based whole virus assay
- Assay organism: Influenza A virus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC[C@@H](CCCCc1cn([C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n3cc(CCCC[C@H](CC)O[C@@H]4OC(C(=O)O)=C[C@H](O)[C@H]4NC(C)=O)nn3)O[C@@H]2CO)nn1)O[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5206106
- Molecular weight: 993.03
- Heavy atoms: 70
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 20
- TPSA: 353.66
- LogP: 0.26
- Rotatable bonds: 25
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.05

## 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 IC50; relation =; value 1500; units nM; pChEMBL 5.82

## Query Molecule B
- Canonical SMILES: C#CCCC[C@H](CC)O[C@@H]1CC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
- Properties:
- ChEMBL ID: CHEMBL5203948
- Molecular weight: 323.39
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 95.86
- LogP: 1.23
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.63
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Hepatitis B virus infected in human HepG2.117 cells assessed as inhibition of viral DNA level after 3 days by real time PCR
- Assay organism: Hepatitis B virus
- Target name: Hepatitis B virus
- Target type: ORGANISM
- Target organism: Hepatitis B virus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(F)cc1)c1cc(S(=O)(=O)NC2CCCC2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4166164
- Molecule type: Small molecule
- Molecular weight: 380.42
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 3.44
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.83

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 660; units nM; pChEMBL 6.18

## Query Molecule B
- Canonical SMILES: CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(C3CC3)c2)c1
- Properties:
- ChEMBL ID: CHEMBL4170524
- Molecule type: Small molecule
- Molecular weight: 376.45
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 75.27
- LogP: 3.64
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiaggregating activity in Homo sapiens (human) platelet rich plasma assessed as inhibition of collagen-induced platelet aggregation at 0.25 uM incubated for 4 min prior to collagen-induction measured for 5.5 min by turbidometric analysis
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Assay cell type: Platelet
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: Cl.O=C(C1CCCN(Cc2ccccc2)C1)N1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL2263088
- Molecule type: Small molecule
- Molecular weight: 434.41
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.32
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.72

## 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cl.O=C(C1CCCN(Cc2ccc(F)cc2)C1)N1CCN(c2ccccc2Cl)CC1
- Properties:
- ChEMBL ID: CHEMBL2263090
- Molecule type: Small molecule
- Molecular weight: 452.4
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 26.79
- LogP: 4.46
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.87

Answer: 1