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: Antagonist activity at mGLUR5 in rat E17 cells assessed as calcium accumulation by fluorimetry
- Assay organism: Rattus norvegicus
- Assay cell type: E17
- Target name: Metabotropic glutamate receptor 5
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2ccccc2)C2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL1209480
- Molecule type: Small molecule
- Molecular weight: 446.64
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 50.69
- LogP: 7.92
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.27

## 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 152; units nM; pChEMBL 6.82

## Query Molecule B
- Canonical SMILES: Cc1cccc(NC(=O)O/N=C(\C2CCCCC2)C(Cc2cccs2)C2CCCCC2)c1
- Properties:
- ChEMBL ID: CHEMBL1209478
- Molecule type: Small molecule
- Molecular weight: 452.66
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 50.69
- LogP: 7.98
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 7.32
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in nude BALB/c mouse xenografted with C26 cells assessed as abnormalities in kidney size and morphology at 50 mg/kg, po administered once daily
- Assay organism: Mus musculus
- Assay tissue: Kidney
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C=CCc1ccc(OC(C)C)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL4761839
- Molecule type: Unknown
- Molecular weight: 420.6
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.72
- LogP: 5.23
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.55

## 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: C=CCc1ccc(OCC)c(-c2cc(CC=C)cc(CN3CCC(NC(=O)[C@@H](N)Cc4ccccc4)CC3)c2O)c1
- Properties:
- ChEMBL ID: CHEMBL4749930
- Molecule type: Unknown
- Molecular weight: 553.75
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 87.82
- LogP: 5.57
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.57

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 24 hrs by MTT 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: N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
- Properties:
- ChEMBL ID: CHEMBL595134
- Molecule type: Small molecule
- Molecular weight: 331.4
- Heavy atoms: 24
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 56.46
- LogP: 3.01
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 90; units nM; pChEMBL 7.05

## Query Molecule B
- Canonical SMILES: CCC(C)(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C#N)=C23)cc1
- Properties:
- ChEMBL ID: CHEMBL1672080
- Molecule type: Small molecule
- Molecular weight: 408.53
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 53.22
- LogP: 6.3
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 4.67
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: % Control
- Label type: binary
- Binary semantics: activity
- Assay description: KinomeScan assay: inhibition of IRAK3
- Assay organism: Homo sapiens
- Target name: Interleukin-1 receptor-associated kinase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1
- Properties:
- ChEMBL ID: CHEMBL4592872
- Preferred name: BAY-897
- Molecule type: Unknown
- Molecular weight: 457.48
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 54.46
- LogP: 6.33
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.39

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

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

## Query Molecule B
- Canonical SMILES: CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)c1Cl
- Properties:
- ChEMBL ID: CHEMBL4538591
- Preferred name: BAY-440
- Molecule type: Unknown
- Molecular weight: 574.01
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.17
- LogP: 4.47
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.33

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Pseudomonas aeruginosa recombinant His-tagged CFTR inhibitory factor expressed in expressed in Top10 Escherichia coli cells assessed as formation of 6-methoxy-2-naphthaldehyde preincubated for 5 mins followed by addition of CMNGC as substrate measured for 10 mins in presence of BSA by fluorescent-based assay
- Assay organism: Pseudomonas aeruginosa
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(NC(N)=O)cc3)c2)c(Cl)c1
- Properties:
- ChEMBL ID: CHEMBL3824249
- Molecule type: Small molecule
- Molecular weight: 460.32
- Heavy atoms: 31
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 113.68
- LogP: 6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 290; units nM; pChEMBL 6.54

## Query Molecule B
- Canonical SMILES: C#Cc1cc(Oc2c(Cl)cc(NC(=O)CC(=O)OCC)cc2Cl)ccc1O
- Properties:
- ChEMBL ID: CHEMBL3822466
- Molecule type: Small molecule
- Molecular weight: 408.24
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 84.86
- LogP: 4.36
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 5.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse 3T3L1 cells assessed as effect on lactate dehydrogenase release at 5 to 50 uM measured on day 2
- Assay organism: Mus musculus
- Assay cell type: 3T3-L1
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL242341
- Preferred name: FORMONONETIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 268.27
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 3.17
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.78

## 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: COc1ccc(-c2c(-c3ccccc3Br)oc3cc(O)ccc3c2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL3343009
- Molecule type: Small molecule
- Molecular weight: 423.26
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 59.67
- LogP: 5.6
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against mouse primary hepatic cells assessed as reduction in cell viability at 200 uM measured after 24 hrs by CCK8 assay
- Assay organism: Mus musculus
- Assay cell type: Hepatocyte
- Target name: Hepatocyte
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CN(C)Cc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
- Properties:
- ChEMBL ID: CHEMBL5434669
- Molecular weight: 413.54
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 78.51
- LogP: 3.24
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.79

## 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(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
- Properties:
- ChEMBL ID: CHEMBL3183703
- Molecule type: Small molecule
- Molecular weight: 404.49
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 108.64
- LogP: 2.99
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.73

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells pretreated for 1 hr followed by BCECF fluorescence-labeled human U937 cell/TNFalpha addition and measured after 3 hrs by fluorescence assay
- Assay organism: Homo sapiens
- Target name: Tumor necrosis factor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(Nc2ccc(Cl)nc2)c(C)c(C)c1O
- Properties:
- ChEMBL ID: CHEMBL4277438
- Molecule type: Small molecule
- Molecular weight: 263.73
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 3.5
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.81

## 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: Nc1ccc(O)c(C(=O)O)c1
- Properties:
- ChEMBL ID: CHEMBL704
- Preferred name: MESALAMINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 153.14
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 83.55
- LogP: 0.67
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In Vitro Binding to CB1 and CB2 Receptors: Membranes from human CB1 or CB2 receptor-transfected cells (RBHCB1M400UA and RBXCB2M400UA, respectively) were supplied by Perkin-Elmer Life and Analytical Sciences (Boston, Mass.). The values of Bmax and Kd for the CB1 or CB2 receptor membranes are variable. The used batch showed the following Bmax and Kd values, 1.9 pmol/mg membrane protein and 0.16 nM, respectively, for CB1 receptor membranes, and 5.2 pmol/mg membrane protein and 0.18 nM, respectively, for CB2 receptor membranes. The protein concentration for the CB1 receptor membranes was 8 mg/ml, whereas for the CB2 receptor membranes 4 mg/ml. The commercial membranes were diluted (1:20) with the binding buffer (50 mM TrisCl, 5 mM MgCl2.H2O, 2.5 mM EDTA, 0.5 mg/mL BSA and pH=7.4 for CB1 binding buffer; 50 mM TrisCl, 5 mM MgCl2.H2O, 2.5 mM EGTA, 1 mg/mL BSA and pH=7.5 for CB2 binding buffer). The radioligand was [3H]-CP55940 (144 Ci/mmol; PerkinElmer) used at a concentration of 0.1 nM with a final volume of 200 μl for CB1 binding and at a concentration of 0.15 nM with a final volume of 600 μl for CB2 binding.
- Assay organism: Homo sapiens
- Target name: Cannabinoid receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O
- Properties:
- ChEMBL ID: CHEMBL6039930
- Molecular weight: 314.47
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 40.46
- LogP: 5.85
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 345; units nM; pChEMBL 6.46; comment 1220828

## Query Molecule B
- Canonical SMILES: C=C(C)[C@H]1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)OCCO)c1O
- Properties:
- ChEMBL ID: CHEMBL5928785
- Molecular weight: 402.53
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 86.99
- LogP: 5
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.45
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to recombinant human 10His-tagged eIF4E expressed in Escherichia coli BL21 (DE3) cells assessed as binding constant by surface plasmon resonance analysis
- Assay organism: Homo sapiens
- Target name: Eukaryotic translation initiation factor 4E
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4777401
- Molecule type: Unknown
- Molecular weight: 1766.18
- Heavy atoms: 123
- Hydrogen bond donors: 27
- Hydrogen bond acceptors: 22
- TPSA: 693.72
- LogP: -3.85
- Rotatable bonds: 46
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.14
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 7.2; units nM; pChEMBL 8.14

## Query Molecule B
- Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)CC
- Properties:
- ChEMBL ID: CHEMBL4461497
- Molecule type: Unknown
- Molecular weight: 2056.45
- Heavy atoms: 143
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 28
- TPSA: 878.56
- LogP: -7.59
- Rotatable bonds: 70
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HCV 1b infected in Huh7 cells assessed as inhibition viral subgenomic replication by luciferase based replicon assay
- Assay organism: Hepacivirus hominis
- Assay cell type: Huh-7
- Target name: Hepatitis C virus
- Target type: ORGANISM
- Target organism: Hepacivirus hominis

## Reference Molecule A
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)CC(=O)NCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL584417
- Molecule type: Small molecule
- Molecular weight: 697.86
- Heavy atoms: 49
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 171.29
- LogP: 2.28
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)CC(=O)N(C(C)C)CCCCCc1cc(OC)cc3nc(-c4ccccc4)cc(c13)O2)C(=O)NS(=O)(=O)C1CC1
- Properties:
- ChEMBL ID: CHEMBL583147
- Molecule type: Small molecule
- Molecular weight: 868.11
- Heavy atoms: 62
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 164.31
- LogP: 6.48
- Rotatable bonds: 10
- Ring count: 8
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 7.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards thrombin
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CNC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)[C@H]1CC[C@H](N)CC1
- Properties:
- ChEMBL ID: CHEMBL2062141
- Molecule type: Small molecule
- Molecular weight: 471.6
- Heavy atoms: 34
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 133.63
- LogP: 0.13
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.38

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 10.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 0.09; units nM; pChEMBL 10.05

## Query Molecule B
- Canonical SMILES: NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
- Properties:
- ChEMBL ID: CHEMBL352564
- Molecule type: Small molecule
- Molecular weight: 526.7
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 121.6
- LogP: 2.34
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 9.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to HIV TAR RNA by electrophoretic mobility shift assay in presence of Escherichia coli tRNA
- Assay organism: Human immunodeficiency virus
- Target name: Nucleic Acid
- Target type: NUCLEIC-ACID

## Reference Molecule A
- Canonical SMILES: C/N=C(\NC)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3403234
- Molecule type: Protein
- Molecular weight: 1628.97
- Heavy atoms: 115
- Hydrogen bond donors: 33
- Hydrogen bond acceptors: 22
- TPSA: 824.47
- LogP: -10.18
- Rotatable bonds: 59
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.66
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 219; units nM; pChEMBL 6.66

## Query Molecule B
- Canonical SMILES: CNC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL3403222
- Molecule type: Protein
- Molecular weight: 1614.94
- Heavy atoms: 114
- Hydrogen bond donors: 34
- Hydrogen bond acceptors: 22
- TPSA: 835.96
- LogP: -10.23
- Rotatable bonds: 59
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.02

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 6.54
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Induction of osteoblast differentiation assessed as stimulation of alkaline phosphatase in MC3T3-E1 cells
- Assay organism: Mus musculus
- Assay cell type: Osteoblast
- Target name: Osteoblast
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
- Properties:
- ChEMBL ID: CHEMBL376627
- Molecule type: Small molecule
- Molecular weight: 564.59
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.4
- LogP: 6.5
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL218176
- Molecule type: Small molecule
- Molecular weight: 492.91
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.17
- LogP: 5.48
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.54

Answer: 6