jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HDAC2 (unknown origin) incubated at 37 degC for 30 mins
- Assay organism: Homo sapiens
- Target name: Histone deacetylase 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)(C)OC(=O)n1cnc(C[C@@H]2NC(=O)[C@]3(C)CSC(=N3)c3csc(n3)CNC(=O)C[C@@H](/C=C/CCS)OC2=O)c1
- Properties:
- ChEMBL ID: CHEMBL3317818
- Molecule type: Small molecule
- Molecular weight: 634.81
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 153.87
- LogP: 2.91
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.26

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.1; units nM; pChEMBL 8.96

## Query Molecule B
- Canonical SMILES: CC(C)(C)OC(=O)NCC[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
- Properties:
- ChEMBL ID: CHEMBL3317816
- Molecule type: Small molecule
- Molecular weight: 597.79
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 148.08
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 8.51
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of mushroom tyrosinase at 1 g/L using L-tyrosinase as substrate measured after 30 mins
- Assay organism: Agaricus bisporus
- Target name: Tyrosinase
- Target type: SINGLE PROTEIN
- Target organism: Agaricus bisporus

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1O
- Properties:
- ChEMBL ID: CHEMBL32749
- Preferred name: FERULATE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 194.19
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 66.76
- LogP: 1.5
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.1
- 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: CCOC(=O)[C@@H](NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL4450795
- Molecule type: Unknown
- Molecular weight: 363.41
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.93
- LogP: 2.34
- Rotatable bonds: 8
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.36

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of HIV1 replication in human MT4 cells assessed as p24 capsid protein level at 25 uM after 8 days by ELISA
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCCCCCCNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL501187
- Molecule type: Small molecule
- Molecular weight: 563.74
- Heavy atoms: 40
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 162.59
- LogP: 3.76
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.15

## 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: CCCCCCCCCCCCCCCCCCNc1nc(=O)c2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL501188
- Molecule type: Small molecule
- Molecular weight: 547.74
- Heavy atoms: 39
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 142.36
- LogP: 4.79
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human SH-SY5Y cells assessed as reduction in cell viability at BuChE IC50 after 120 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: SH-SY5Y
- Target name: SH-SY5Y
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4520568
- Molecule type: Unknown
- Molecular weight: 418.55
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 89.07
- LogP: 2.3
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Non-Toxic

## Query Molecule B
- Canonical SMILES: CC(=O)N[C@@H](CCCCn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL4445099
- Molecule type: Unknown
- Molecular weight: 502.66
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.15
- LogP: 3.65
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1B(O)O
- Properties:
- ChEMBL ID: CHEMBL1098730
- Molecule type: Small molecule
- Molecular weight: 344.17
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.38
- LogP: 1.57
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 470; units nM; pChEMBL 6.33

## Query Molecule B
- Canonical SMILES: COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
- Properties:
- ChEMBL ID: CHEMBL67
- Preferred name: COMBRETASTATIN A4
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 57.15
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.83

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of Eu-DTPA-CCK8 from CCK2 receptor in HEK293 cells after 2 hrs by TRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Gastrin/cholecystokinin type B receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cn(CC(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)NCCCC(CCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
- Properties:
- ChEMBL ID: CHEMBL2386887
- Molecule type: Unknown
- Molecular weight: 3800.27
- Heavy atoms: 274
- Hydrogen bond donors: 36
- Hydrogen bond acceptors: 45
- TPSA: 1260.25
- LogP: -3.54
- Rotatable bonds: 117
- Ring count: 15
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.49
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 6; units nM; pChEMBL 8.22

## Query Molecule B
- Canonical SMILES: C#CCCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cn(CC(=O)NCCC(=O)NCCCC(CCCNC(=O)CCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)CCNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
- Properties:
- ChEMBL ID: CHEMBL2386885
- Molecule type: Unknown
- Molecular weight: 3379.84
- Heavy atoms: 244
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 39
- TPSA: 1112.02
- LogP: 0.3
- Rotatable bonds: 111
- Ring count: 12
- Aromatic rings: 12
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.89

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization 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: Cc1ccc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)s1
- Properties:
- ChEMBL ID: CHEMBL4584789
- Molecule type: Unknown
- Molecular weight: 339.47
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 62.73
- LogP: 3.47
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 5011.87; units nM; pChEMBL 5.3

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2cc3nccnc3c(NCCCCN)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL4436576
- Molecule type: Unknown
- Molecular weight: 307.4
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 76.72
- LogP: 3.15
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 4.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cytotoxicity against human HepG2 cells assessed as cell death at 1 to 100 uM after 24 to 72 hrs by trypan blue dye exclusion assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1O[C@@H]2COCC#Cc3ccccc3C#CCOC[C@@H]2[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
- Properties:
- ChEMBL ID: CHEMBL3288098
- Molecule type: Small molecule
- Molecular weight: 565.79
- Heavy atoms: 41
- Hydrogen bond acceptors: 5
- TPSA: 40.16
- LogP: 4.24
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.34

## 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: CN1O[C@H](OCC#Cc2ccccc2C#CCO)C[C@@H]1CO
- Properties:
- ChEMBL ID: CHEMBL3288097
- Molecule type: Small molecule
- Molecular weight: 301.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 62.16
- LogP: 0.35
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.79

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding constant for BMPR2 kinase domain
- Assay organism: Homo sapiens
- Target name: Bone morphogenetic protein receptor type-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL522892
- Preferred name: DOVITINIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 392.44
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 94.04
- LogP: 2.54
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.51
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 3100; units nM; pChEMBL 5.51

## Query Molecule B
- Canonical SMILES: Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL223360
- Preferred name: LINIFANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 375.41
- Heavy atoms: 28
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.83
- LogP: 4.9
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was evaluated for the inhibition of [125I]cyanopindolol binding to beta adrenergic receptor in rat reticulocyte membrane.
- Target name: Adrenergic receptor beta
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)(Cc1ccc(I)cc1)NCC(O)c1ccc(O)c2nc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL41605
- Molecule type: Small molecule
- Molecular weight: 478.33
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 85.61
- LogP: 3.89
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.4

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7.6; units nM; pChEMBL 8.12

## Query Molecule B
- Canonical SMILES: CC(C)(Cc1ccc(N)cc1)NCC(O)c1ccc(O)c2nc(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL41255
- Molecule type: Small molecule
- Molecular weight: 367.45
- Heavy atoms: 27
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 111.63
- LogP: 2.87
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.66
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Radioligand Dose-Displacement Binding Assay: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (cloned in house) were prepared by lysing cells in ice cold hypotonic buffer (2.5 mM MgCl2, 50 mM HEPES, pH 7.4) (10 mL/10 cm dish) followed by homogenization with a tissue grinder/Teflon pestle. Membranes were collected by centrifugation at 30,000xg for 15 min at 4 C. and pellets were resuspended in hypotonic buffer to a final concentration of 1-3 mg/mL. Protein concentrations were determined using the BioRad protein assay reagent with bovine serum albumen as standard. Aliquots of kippa receptor membranes were stored at -80 C.Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 ug membrane protein (recombinant K opioid receptor expressed in HEK 293 cells; in-house prep) in a final volume of 200 ul binding buffer (5% DMSO, 50 mM Trizma base, pH 7.4).
- Assay organism: Homo sapiens
- Assay cell type: Sf9
- Target name: Kappa-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1F)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N+]1(C)CC1CC1)[C@H]2O5
- Properties:
- ChEMBL ID: CHEMBL3678976
- Molecule type: Small molecule
- Molecular weight: 520.67
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 47.92
- LogP: 5.12
- Rotatable bonds: 7
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.62
- QED: 0.52

## 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 Ki; relation =; value 0.2; units nM; pChEMBL 9.7; comment 318834

## Query Molecule B
- Canonical SMILES: COc1ccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CC[N+](C)(CC2CC2)[C@@H]4C6)cc1
- Properties:
- ChEMBL ID: CHEMBL3678968
- Molecule type: Small molecule
- Molecular weight: 546.73
- Heavy atoms: 40
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 46.15
- LogP: 5.29
- Rotatable bonds: 9
- Ring count: 9
- Aromatic rings: 2
- Formal charge: 1
- Fraction Csp3: 0.65
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.24
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
- Target name: Endothelin-1 receptor
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL2370830
- Molecule type: Protein
- Molecular weight: 624.74
- Heavy atoms: 45
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 189.8
- LogP: 1.22
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 13; units nM; pChEMBL 7.89

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2cn(C=O)c3ccccc23)NC1=O
- Properties:
- ChEMBL ID: CHEMBL343516
- Molecule type: Small molecule
- Molecular weight: 638.72
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 196.01
- LogP: 0.34
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to bacterial 16S RNA ribosomal A site by surface plasmon technique
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](C(=O)NCCCCCCN[C@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1162400
- Molecule type: Small molecule
- Molecular weight: 674.75
- Heavy atoms: 47
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 16
- TPSA: 328.91
- LogP: -6.36
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.09

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.42
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 38000; units nM; pChEMBL 4.42

## Query Molecule B
- Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)NCCCCCCN[C@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O2)c(=O)[nH]c1=O
- Properties:
- ChEMBL ID: CHEMBL1162402
- Molecule type: Small molecule
- Molecular weight: 658.75
- Heavy atoms: 46
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 15
- TPSA: 308.68
- LogP: -5.33
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.82
- QED: 0.09

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 4.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of S1P2 receptor
- Target name: Sphingosine 1-phosphate receptor 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(CO)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
- Properties:
- ChEMBL ID: CHEMBL1779890
- Molecule type: Small molecule
- Molecular weight: 390.27
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 62.47
- LogP: 5.61
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.61

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3000; units nM; pChEMBL 5.52

## Query Molecule B
- Canonical SMILES: COc1cc(C)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL1779894
- Molecule type: Small molecule
- Molecular weight: 390.27
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 51.47
- LogP: 6.13
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 5.55