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: Displacement of [125I]-(D-Trp6)LHRH from rat recombinant GnRH receptor
- Assay organism: Rattus norvegicus
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)c1ccc(-c2nc3c(N4CCN(CCOc5cccc6nc(C(F)(F)F)[nH]c56)CC4)cccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL515200
- Molecule type: Small molecule
- Molecular weight: 548.61
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 73.07
- LogP: 6.45
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 990; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6[nH]c(=O)c(=O)[nH]c6c5)CC4)cccc3[nH]2)cc1
- Properties:
- ChEMBL ID: CHEMBL459215
- Molecule type: Small molecule
- Molecular weight: 508.63
- Heavy atoms: 38
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.88
- LogP: 4.38
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 7.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of PRAS40 phosphorylation at T246 residue in human PC-3 cells at 1 uM incubated for 24 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: PC-3
- Target name: Proline-rich AKT1 substrate 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCC(=O)NCCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5219438
- Molecular weight: 1086.42
- Heavy atoms: 79
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 236.37
- LogP: 9.48
- Rotatable bonds: 23
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.42
- 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 Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
- Properties:
- ChEMBL ID: CHEMBL5220255
- Molecular weight: 1072.39
- Heavy atoms: 78
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 236.37
- LogP: 9.09
- Rotatable bonds: 22
- Ring count: 9
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.95

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant Plasmodium falciparum MIF expressed in Escherichia coli BL21 (DE3) assessed as ketonization of enol form of 4-HPP substrate after 10 mins
- Assay organism: Plasmodium falciparum
- Target name: Macrophage migration inhibitory factor homologue
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum (isolate 3D7)

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2ccc(Oc3cccc(OC)c3)cn2)cc1
- Properties:
- ChEMBL ID: CHEMBL2178842
- Molecule type: Small molecule
- Molecular weight: 307.35
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 40.58
- LogP: 4.56
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.69

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: CCc1ccc([C@H]2C[C@H](c3cccc(C)c3)n3ncnc3N2)cc1
- Properties:
- ChEMBL ID: CHEMBL2178868
- Molecule type: Small molecule
- Molecular weight: 318.42
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.74
- LogP: 4.3
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(CCCCCCC(=O)Nc1ccccc1)NO
- Properties:
- ChEMBL ID: CHEMBL98
- Preferred name: VORINOSTAT
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 264.33
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 78.43
- LogP: 2.47
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 34.3; units nM; pChEMBL 7.46

## Query Molecule B
- Canonical SMILES: O=C(CCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccccc1)NCc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4577419
- Molecule type: Unknown
- Molecular weight: 431.49
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 98.74
- LogP: 3.15
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.28

Answer: 7.9
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human HDAC8 using Boc-Lys(TFA)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NO)c1ccc(CN2C(=O)CCc3cc(C4CC4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4847122
- Molecule type: Unknown
- Molecular weight: 336.39
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.64
- LogP: 3.16
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.67

## 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: O=C(NO)c1ccc(CN2CCCCc3cc(-c4cc[nH]n4)ccc32)cc1
- Properties:
- ChEMBL ID: CHEMBL4866436
- Molecule type: Unknown
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 81.25
- LogP: 3.54
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: 5-hydroxytryptamine receptor 1D
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1
- Properties:
- ChEMBL ID: CHEMBL4476784
- Molecule type: Unknown
- Molecular weight: 379.46
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 57.8
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.72

## 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 Ki; comment Not Active

## Query Molecule B
- Canonical SMILES: OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4287623
- Molecule type: Small molecule
- Molecular weight: 535.98
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 23.47
- LogP: 7.83
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Drug metabolism
- Label type: binary
- Binary semantics: metabolite_detected
- Assay description: Glutathione reactivity in human liver microsomes assessed as +GSH-2H+2O adduct formation at 10 uM measured after 60 mins by LC-MS/MS analysis
- Assay organism: Homo sapiens
- Assay tissue: Liver
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)c1
- Properties:
- ChEMBL ID: CHEMBL4474982
- Molecule type: Unknown
- Molecular weight: 293.37
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 3.1
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: metabolite_detected label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Drug metabolism; text Metabolite_Detected

## Query Molecule B
- Canonical SMILES: Cc1cc(-c2cnc3ccn(CC(=O)N(C)C)c3c2)ccc1F
- Properties:
- ChEMBL ID: CHEMBL4302264
- Molecule type: Small molecule
- Molecular weight: 311.36
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 38.13
- LogP: 3.24
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antitumor activity against mouse L1210 cells allografted in BDF1 mouse
- Assay organism: Mus musculus
- Assay cell type: L1210
- Target name: L1210
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: NCCCCC(N)C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL3247881
- Molecule type: Small molecule
- Molecular weight: 178.66
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 69.11
- LogP: 0.25
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.86
- QED: 0.45

## 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: NC(Cc1ccccc1)C(=O)CCl
- Properties:
- ChEMBL ID: CHEMBL3247879
- Molecule type: Small molecule
- Molecular weight: 197.66
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 43.09
- LogP: 1.36
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.74

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxic concentration against human fibrosarcoma cell line (HT1080) using MTT coloration
- Assay organism: Homo sapiens
- Assay cell type: HT-1080
- Target name: HT-1080
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H](C(=O)OC(C)(C)C)N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)[C@H]1SSc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL289944
- Molecule type: Small molecule
- Molecular weight: 555.7
- Heavy atoms: 37
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 102.64
- LogP: 6.48
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H](C(=O)OC(C)(C)C)N1C(=O)/C(=C/C(C)=O)[C@H]1SSc1nc2ccccc2s1
- Properties:
- ChEMBL ID: CHEMBL37582
- Molecule type: Small molecule
- Molecular weight: 476.65
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 76.57
- LogP: 5.01
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 5.34
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of 5CF-GPMQTSpTPKNG-NH2 binding to Plk2 C-terminal polo-box domain (unknown origin) preincubated for 30 mins followed by probe addition measured after 30 mins by fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Serine/threonine-protein kinase PLK2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2c[n+](cn2CCCCCCCCc2ccccc2)CCCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4281659
- Molecule type: Small molecule
- Molecular weight: 932.09
- Heavy atoms: 65
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 261.61
- LogP: 1.69
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.67
- QED: 0.06

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.82
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 150; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2c[n+](cn2CCCCCCCCc2ccccc2)CCCCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O
- Properties:
- ChEMBL ID: CHEMBL4278200
- Molecule type: Small molecule
- Molecular weight: 946.12
- Heavy atoms: 66
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 261.61
- LogP: 2.08
- Rotatable bonds: 19
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.67
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 6.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory concentration against SW620 colorectal carcinoma cell line in MTS assay
- Assay organism: Homo sapiens
- Assay cell type: SW-620
- Target name: SW-620
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C(=O)N1CCCn1ccnc1
- Properties:
- ChEMBL ID: CHEMBL366225
- Molecule type: Small molecule
- Molecular weight: 595.61
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 166.07
- LogP: 2.28
- Rotatable bonds: 6
- Ring count: 8
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.18

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2000; units nM; pChEMBL 5.7

## Query Molecule B
- Canonical SMILES: CN1C(=O)c2c(c3c4ccccc4n(C4CC(O)C(O)C(CO)O4)c3c3[nH]c4ccccc4c23)C1=O
- Properties:
- ChEMBL ID: CHEMBL190559
- Molecule type: Small molecule
- Molecular weight: 485.5
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 128.02
- LogP: 2.66
- Rotatable bonds: 2
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against mouse L5178Y cells by MTT assay
- Assay organism: Mus musculus
- Assay cell type: L5178Y
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: C[C@H]1CCCCC[C@H](O)CC[C@H](O)/C=C/C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3909858
- Molecule type: Small molecule
- Molecular weight: 256.34
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.94
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.65

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39000; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: C[C@H]1CCC[C@@H](O)/C=C/C=C\[C@@H](O)/C=C/C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL3891809
- Molecule type: Small molecule
- Molecular weight: 252.31
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 66.76
- LogP: 1.49
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against thymidine-kinase deficient acyclovir-resistant Varicella zoster virus strain 07/1 infected in human HEL cells assessed as reduction in plaque formation measured after 3 days
- Assay organism: Human alphaherpesvirus 3
- Assay cell type: HEL
- Target name: Human alphaherpesvirus 3
- Target type: ORGANISM
- Target organism: Human alphaherpesvirus 3

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(C/C=C(\COC(C)=O)COc1cc(N)nc(N)n1)OCOC(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5559258
- Molecular weight: 730.88
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 14
- TPSA: 193.64
- LogP: 8.14
- Rotatable bonds: 31
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.75
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(C/C=C/COc1cc(N)nc(N)n1)OCOC(=O)OC(C)C
- Properties:
- ChEMBL ID: CHEMBL5562252
- Molecular weight: 658.82
- Heavy atoms: 45
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 167.34
- LogP: 8.21
- Rotatable bonds: 29
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.78
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 6.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of SRD5A2 in HEK293 incubated for 60 mins by thin layer chromatography
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 3-oxo-5-alpha-steroid 4-dehydrogenase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N1N=C(C2=CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL5182135
- Molecular weight: 476.64
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 52.9
- LogP: 6.34
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.56
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 27.3; units nM; pChEMBL 7.56

## Query Molecule B
- Canonical SMILES: C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccn(-c4ccc(Cl)cc4)n3)=CC[C@@H]12
- Properties:
- ChEMBL ID: CHEMBL5188574
- Molecular weight: 449.04
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.05
- LogP: 6.84
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of ALR2 in Sprague-Dawley rat lens using D,L-glyceraldehyde as substrate preincubated for 10 mins in presence of NADPH followed by substrate addition and measured after 5 mins by spectrophotometric assay
- Assay organism: Rattus norvegicus
- Assay tissue: Lens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O=C(O)Cn1c2ccccc2n2c(=O)c(=O)n(Cc3ccccc3)nc12
- Properties:
- ChEMBL ID: CHEMBL5273699
- Molecular weight: 350.33
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 98.6
- LogP: 0.94
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.55

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.44
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 360; units nM; pChEMBL 6.44

## Query Molecule B
- Canonical SMILES: O=c1c(/C=C/c2ccc(O)cc2)nc2ccc(F)cc2n1-c1cnn(O)c1
- Properties:
- ChEMBL ID: CHEMBL5188120
- Molecular weight: 364.34
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 93.17
- LogP: 2.83
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.97