jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antinociceptive activity in Kunming mouse assessed as changes in tail flick latency at 0.88 nmol/kg, sc pretreated with naloxone methiodide at 5 nmol, icv for 10 mins followed by compound addition and measured for 360 mins by tail-flick test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C/C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5435869
- Molecular weight: 1136.32
- Heavy atoms: 82
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 13
- TPSA: 403.76
- LogP: -0.76
- Rotatable bonds: 24
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## 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: CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C\C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL5428360
- Molecular weight: 1136.32
- Heavy atoms: 82
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 13
- TPSA: 403.76
- LogP: -0.76
- Rotatable bonds: 24
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Positive allosteric modulation at muscarinic acetylcholine receptor M1(unknown origin)
- Assay organism: Homo sapiens
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cc(-c2ccc(CN3C(=O)C4(OCCO4)c4ccccc43)c(F)c2)cn1
- Properties:
- ChEMBL ID: CHEMBL2333875
- Molecule type: Small molecule
- Molecular weight: 379.39
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.59
- LogP: 2.97
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.7

## 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 EC50; relation =; value 3200; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CN1CCC2(C1)C(=O)N(Cc1ccc(-c3cnn(C)c3)cc1F)c1ccccc12
- Properties:
- ChEMBL ID: CHEMBL2333865
- Molecule type: Small molecule
- Molecular weight: 390.46
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 41.37
- LogP: 3.35
- Rotatable bonds: 3
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 5.42
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Kinase Assay: Pharmacol 2002, 62 58-62) The compounds named in the specified Examples were tested as follows for inhibition of ALK-5 autophosphorylation activity and of the ALK-5 phosphorylation of α-Casem Materials. Buffer 50 mM HEPES, pH 76, with 10 mM NaCI, 10 mM MgCI2, and 1 mM DTT GST-ALK-5 protein - 0 44 mg/ml (roughly 7 μM stock) A 1 350 dilution gives a 20 nM stock, which translates to 2 nM final in assay Human ALK-5 was expressed in Sf9 insect cells infected with Bacul ovirus expressing a ALK-5 truncation sequence (amino acids H149 -M503), fused at the N-terminus to Glutathione S-transferase GST, in a pFastBac vector (Invitrogen) The cells were disrupted by sonication at 4 0C The lysate was centrifuged at 40,000 x g for 45 minutes, and the supernantant applied to a 10 ml column of Glutathione Sepharose 4 Fast Flow (AmershamBioscienses) equilibrated with 100 mM Tπs-HCI pH 76 buffer containing 300 mM NaCI, 10% glycerol, 1 % NP40, 2 mM dithiothreitol (DTT) and one Protease...
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: TGF-beta receptor type-1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cccc(-n2ncc(C)c2-c2cc3cnccc3s2)n1
- Properties:
- ChEMBL ID: CHEMBL3640035
- Molecule type: Small molecule
- Molecular weight: 306.39
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.6
- LogP: 4.16
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.18
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.65; units nM; pChEMBL 8.18; comment 317527

## Query Molecule B
- Canonical SMILES: Cc1cccc(-n2nc3c(c2-c2cc4ccncc4s2)CCC3)n1
- Properties:
- ChEMBL ID: CHEMBL3704655
- Molecule type: Small molecule
- Molecular weight: 332.43
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 43.6
- LogP: 4.34
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 7.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antagonistic activity against human mineralocorticoid receptor (hMR)
- Assay organism: Homo sapiens
- Target name: Mineralocorticoid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CCc2cc3c(C(F)(F)F)cc(=O)oc3cc2N1
- Properties:
- ChEMBL ID: CHEMBL7289
- Molecule type: Small molecule
- Molecular weight: 297.28
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.24
- LogP: 3.95
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.75

## 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: CC[C@H]1c2cc3c(C(F)(F)F)cc(=O)oc3cc2NC[C@H]1C
- Properties:
- ChEMBL ID: CHEMBL2112311
- Molecule type: Small molecule
- Molecular weight: 311.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 42.24
- LogP: 4.37
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG by patch clamp assay
- Assay organism: Homo sapiens
- Target name: Voltage-gated inwardly rectifying potassium channel KCNH2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL1092598
- Molecule type: Small molecule
- Molecular weight: 298.45
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 16.13
- LogP: 4.21
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
- Properties:
- ChEMBL ID: CHEMBL1090528
- Molecule type: Small molecule
- Molecular weight: 312.48
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 16.13
- LogP: 4.52
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 6.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Yersinia pestis topoisomerase 1-mediated relaxation of supercoiled plasmid DNA by agarose gel electrophoresis
- Assay organism: Yersinia pestis
- Target name: DNA topoisomerase
- Target type: SINGLE PROTEIN
- Target organism: Yersinia pestis

## Reference Molecule A
- Canonical SMILES: CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O
- Properties:
- ChEMBL ID: CHEMBL3134416
- Molecule type: Small molecule
- Molecular weight: 430.5
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 124.29
- LogP: 5.19
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 14000; units nM; pChEMBL 4.85
- type IC50; relation =; value 17700; units nM; pChEMBL 4.75

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc(/N=N/c2cccc([N+](=O)[O-])c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3134406
- Molecule type: Small molecule
- Molecular weight: 287.23
- Heavy atoms: 21
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 125.39
- LogP: 3.41
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.2
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Paecilomyces variotii
- Target type: ORGANISM
- Target organism: Paecilomyces variotii

## Reference Molecule A
- Canonical SMILES: Cc1ccc2c(c1O)[C@@]1(C)CC[C@@H]3[C@](C)(CCC[C@]3(C)O)[C@H]1C2
- Properties:
- ChEMBL ID: CHEMBL1163004
- Preferred name: DASYSCYPHIN E
- Molecule type: Small molecule
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 4.48
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.71
- QED: 0.74

## 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: CCCCC(/C=C(C)/C=C/C=C/C(=O)N1CCCC1CO)OC
- Properties:
- ChEMBL ID: CHEMBL486376
- Molecule type: Small molecule
- Molecular weight: 321.46
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 49.77
- LogP: 3.23
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.1

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human wild type IDH1 R132H mutant expressed in Escherichia coli BL21 (DE3) cells incubated for 60 mins by fluorescence based analysis
- Assay organism: Homo sapiens
- Target name: Isocitrate dehydrogenase [NADP] cytoplasmic
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(F)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1cc2c3c(cccc31)/C(=C/C(=O)O)CC2
- Properties:
- ChEMBL ID: CHEMBL5632905
- Molecular weight: 513.35
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.33
- LogP: 6.91
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.3

## 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 IC50; relation =; value 18; units nM; pChEMBL 7.75

## Query Molecule B
- Canonical SMILES: Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12
- Properties:
- ChEMBL ID: CHEMBL4651002
- Preferred name: SAFUSIDENIB
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 535.79
- Heavy atoms: 35
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 85.33
- LogP: 7.56
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 8.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of recombinant full length human HDAC2 expressed in sf9 cells using fluorophore-conjugated substrate by fluorescence assay
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4553371
- Molecule type: Unknown
- Molecular weight: 393.45
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.01
- LogP: 4.21
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.52

## 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: COC(=O)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL4518367
- Molecule type: Unknown
- Molecular weight: 407.47
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 57.01
- LogP: 4.3
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MDM2 in human U2OS cells assessed as increase in MDM2 expression at 30 uM incubated for 16 hrs by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: U2OS
- Target name: E3 ubiquitin-protein ligase Mdm2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H](CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)NC(=O)[C@H](C)NC(=O)CN(S(=O)(=O)c2ccc3ccccc3c2)C[C@H](Cc2ccc(O)cc2)NC1=O)S(C)(=O)=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL4744920
- Molecule type: Unknown
- Molecular weight: 1691.05
- Heavy atoms: 115
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 22
- TPSA: 544.3
- LogP: -2.76
- Rotatable bonds: 36
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## 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: CC(C)C[C@H](NC(=O)CN(C[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)CN(C[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)[C@@H](C)O)S(C)(=O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)CN(S(=O)(=O)c2ccc3ccccc3c2)CC(=O)N[C@@H](C)C(=O)N1)S(=O)(=O)CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O
- Properties:
- ChEMBL ID: CHEMBL4788734
- Molecule type: Unknown
- Molecular weight: 1781.18
- Heavy atoms: 122
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 22
- TPSA: 544.3
- LogP: -1.15
- Rotatable bonds: 39
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibitory Activity Against Human Renin: A substrate of synthetic peptide (Nma-KHPFH LVIHK(Dnp)-NH2) and test compound were mixed, and fluorescence intensity was assayed using a fluorophotometer before starting an enzymatic reaction (exciting wavelength: 340 nm, measuring wavelength: 460 nm). Recombinant human renin was added and the mixture was incubated at 37° C. for 1 hour, and the fluorescence intensity was measured after the reaction using a fluorophotometer (exciting wavelength: 340 nm, measuring wavelength: 460 nm). Renin activity was evaluated on the ground of fluorescence intensity which was obtained by deduction of the intensity before the reaction from the intensity after the reaction, and 50% inhibitory concentration (IC50) was calculated from renin activities under the existence of various concentration of the test compound.
- Assay organism: Homo sapiens
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCCOc1cc2c(cc1Br)CC[C@H]2N(C(=O)[C@H]1CNCCO1)C1CC1
- Properties:
- ChEMBL ID: CHEMBL4108120
- Molecule type: Small molecule
- Molecular weight: 453.38
- Heavy atoms: 28
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 60.03
- LogP: 2.83
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.17
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6.8; units nM; pChEMBL 8.17; comment 598064

## Query Molecule B
- Canonical SMILES: COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2c1OCC2
- Properties:
- ChEMBL ID: CHEMBL4110190
- Molecule type: Small molecule
- Molecular weight: 404.51
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.26
- LogP: 2.08
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 8.09
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at rat M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
- Assay organism: Rattus norvegicus
- Assay cell type: CHO
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: [2H]C1([2H])CC(c2cn3ncnc3cc2Cl)CC([2H])([2H])N1S(=O)(=O)c1cnc(C)o1
- Properties:
- ChEMBL ID: CHEMBL5591698
- Molecular weight: 385.87
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 93.6
- LogP: 2.25
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.69

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2651; units nM; pChEMBL 5.58

## Query Molecule B
- Canonical SMILES: Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3Cl)CC2)s1
- Properties:
- ChEMBL ID: CHEMBL5594532
- Molecular weight: 397.91
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 80.46
- LogP: 2.72
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 5.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of factor 2a
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](C2CCCCC2)NC(=O)CCCCCc2[nH]c3ccc(Cl)cc3c2CNC1=O
- Properties:
- ChEMBL ID: CHEMBL1290179
- Molecule type: Small molecule
- Molecular weight: 529.13
- Heavy atoms: 37
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 103.09
- LogP: 5.15
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.97
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10600; units nM; pChEMBL 4.97

## Query Molecule B
- Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL342672
- Preferred name: CYCLOTHEONAMIDE A
- Molecule type: Small molecule
- Molecular weight: 731.81
- Heavy atoms: 53
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 9
- TPSA: 265.01
- LogP: -1.74
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 5.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against FLC-resistant Candida glabrata 0161 infected in cyclophosphamide immunosuppressed ICR mouse model assessed as pathological change in kidney at 5 mg/kg,ip administrated for 5 days by Hematoxylin and eosin staining based analysis
- Assay organism: Nakaseomyces glabratus
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
- Properties:
- ChEMBL ID: CHEMBL106
- Preferred name: FLUCONAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 306.28
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 0.74
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.75

## 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: Nc1cc(=O)n(C(=S)Nc2ccc3c(c2)CCC3)[nH]1
- Properties:
- ChEMBL ID: CHEMBL5428225
- Molecular weight: 274.35
- Heavy atoms: 19
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.84
- LogP: 1.49
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1