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: Antiproliferative activity against human HepG2 cells after 48 hrs by MTT 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: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCOC(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL4105644
- Molecule type: Small molecule
- Molecular weight: 1305.59
- Heavy atoms: 91
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 21
- TPSA: 369.55
- LogP: 4.36
- Rotatable bonds: 22
- Ring count: 4
- Formal charge: 0
- Fraction Csp3: 0.72
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11100; units nM; pChEMBL 4.96

## Query Molecule B
- Canonical SMILES: CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C/C=C/C=C/1C
- Properties:
- ChEMBL ID: CHEMBL4079877
- Molecule type: Small molecule
- Molecular weight: 958.24
- Heavy atoms: 68
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 204.66
- LogP: 6.2
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
- Assay organism: Mus musculus
- Assay tissue: Vas deferens
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3609615
- Molecule type: Protein
- Molecular weight: 960.33
- Heavy atoms: 67
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 233.84
- LogP: 4.37
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.48
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 33; units nM; pChEMBL 7.48

## Query Molecule B
- Canonical SMILES: C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL3608939
- Molecule type: Protein
- Molecular weight: 943.87
- Heavy atoms: 67
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 233.84
- LogP: 3.86
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.91

Answer: 8.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Induction of DNA degradation in calf thymus DNA at 2 mM after 2 hrs by PCI extraction-based spectrophotometric analysis in presence of HRP and H2O2
- Assay organism: Bos taurus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: CNCCCN1c2ccccc2CCc2ccccc21.Cl
- Properties:
- ChEMBL ID: CHEMBL1696
- Preferred name: DESIPRAMINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 302.85
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 15.27
- LogP: 3.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.86

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

## Query Molecule B
- Canonical SMILES: CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl
- Properties:
- ChEMBL ID: CHEMBL1200710
- Preferred name: CLOMIPRAMINE HYDROCHLORIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 351.32
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 6.48
- LogP: 4.95
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.77

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anti HIV-1 activity measured in terms of cytotoxicity against NP-2/CD4/CCR5 cells infected with HIV-1(GUN1WT)
- Assay organism: Homo sapiens
- Assay cell type: NP-2/CD4/CCR5
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)OS(=O)(=O)O)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](COS(=O)(=O)O)NC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL411827
- Molecule type: Small molecule
- Molecular weight: 2369.93
- Heavy atoms: 156
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 39
- TPSA: 769.04
- LogP: 4.26
- Rotatable bonds: 63
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.03

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.38
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 42000; units nM; pChEMBL 4.38

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)OS(=O)(=O)O)NC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
- Properties:
- ChEMBL ID: CHEMBL384873
- Molecule type: Small molecule
- Molecular weight: 1757.16
- Heavy atoms: 116
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 29
- TPSA: 577.16
- LogP: 3.35
- Rotatable bonds: 46
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.92

Answer: 4.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Protac activity at CRBN/BRAF V600E mutant in human A375 cells assessed as induction of BRAF V600E mutant degradation at 500 nM incubated for 16 hrs after 1 hr pre-treatment with 1 uM NEDD8-activating enzyme inhibitor MLN4924 pomalidomide by immunoblotting
- Assay organism: Homo sapiens
- Target name: Protein cereblon/BRAF
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)cc23)c1F
- Properties:
- ChEMBL ID: CHEMBL4541406
- Molecule type: Unknown
- Molecular weight: 839.88
- Heavy atoms: 60
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 10
- TPSA: 216.6
- LogP: 5.19
- Rotatable bonds: 16
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.05

## 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: CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1F
- Properties:
- ChEMBL ID: CHEMBL4443903
- Molecule type: Unknown
- Molecular weight: 1001.08
- Heavy atoms: 71
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 15
- TPSA: 236.59
- LogP: 4.29
- Rotatable bonds: 22
- Ring count: 8
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.06

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
- Target name: Pepsin A
- Target type: SINGLE PROTEIN
- Target organism: Sus scrofa

## Reference Molecule A
- Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL166522
- Molecule type: Small molecule
- Molecular weight: 500.68
- Heavy atoms: 35
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 145.86
- LogP: 2.09
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8.6; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)C)C(C)C
- Properties:
- ChEMBL ID: CHEMBL165690
- Molecule type: Small molecule
- Molecular weight: 484.68
- Heavy atoms: 34
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.63
- LogP: 1.73
- Rotatable bonds: 15
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.84
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 8.8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiangiogenic activity in HUVEC assessed as inhibition of cell migration at 0.1 uM after 24 hrs by wound healing migration assay
- Assay organism: Homo sapiens
- Assay cell type: HUVEC
- Target name: HUVEC
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)c1ccc(/C=C2\Oc3ccc(OC(C)=O)cc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1631005
- Molecule type: Small molecule
- Molecular weight: 351.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 55.84
- LogP: 4.07
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.46

## 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: CCN(CC)c1ccc(/C=C2\Oc3ccc(O)cc3C2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL1630357
- Molecule type: Small molecule
- Molecular weight: 309.37
- Heavy atoms: 23
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 49.77
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.87

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: DOD-1
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: CNC(=O)N(C)/N=N\CCCl
- Properties:
- ChEMBL ID: CHEMBL87769
- Molecule type: Small molecule
- Molecular weight: 178.62
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 57.06
- LogP: 0.86
- Rotatable bonds: 3
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21000; units nM; pChEMBL 4.68

## Query Molecule B
- Canonical SMILES: CCOP(=O)(OCC)N(C)/N=N\C
- Properties:
- ChEMBL ID: CHEMBL85702
- Molecule type: Small molecule
- Molecular weight: 209.19
- Heavy atoms: 13
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 63.49
- LogP: 2.1
- Rotatable bonds: 6
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of renin in cynomolgus monkey plasma after 1 hr by RIA
- Assay organism: Macaca fascicularis
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Macaca fascicularis

## Reference Molecule A
- Canonical SMILES: CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccc(F)c(F)c1.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2387555
- Molecule type: Small molecule
- Molecular weight: 653.12
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 173.5
- LogP: 3.75
- Rotatable bonds: 11
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 21; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C.O=C(O)/C=C/C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2048702
- Molecule type: Small molecule
- Molecular weight: 597.15
- Heavy atoms: 41
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 173.5
- LogP: 2.75
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 8.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to Gbetagamma in human HL60 cells assessed as inhibition of fMLP-stimulated GRK2 translocation at 10 uM incubated for 5 mins prior to fMLP stimulation by Western blot analysis
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(O)c(=O)cc1C(N)CC2
- Properties:
- ChEMBL ID: CHEMBL3729937
- Molecule type: Small molecule
- Molecular weight: 343.38
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 91.01
- LogP: 2.39
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.89

## 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: O=C(O)C1CCCCC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
- Properties:
- ChEMBL ID: CHEMBL487046
- Molecule type: Small molecule
- Molecular weight: 370.36
- Heavy atoms: 27
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 128.2
- LogP: 3.37
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.21

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human CRF1 receptor expressed in CHO-K1 cells assessed as inhibition of CRF-induced cAMP accumulation after 15 mins by cAMP enzyme immunoassay
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Corticotropin-releasing factor receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCN(CCC)c1c(C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12
- Properties:
- ChEMBL ID: CHEMBL1828889
- Molecule type: Small molecule
- Molecular weight: 387.92
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 54.69
- LogP: 5.07
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 4; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCCN(CCC)c1cc(N(C)c2ccc(OC)cc2Cl)nc2ncnn12
- Properties:
- ChEMBL ID: CHEMBL1830518
- Molecule type: Small molecule
- Molecular weight: 388.9
- Heavy atoms: 27
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.79
- LogP: 4.18
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of STAT5B SH2 domain (unknown origin)-5-FAM-GpYLVLDKW interaction compound treated for 15 mins by fluorescent polarization assay
- Assay organism: Homo sapiens
- Target name: Signal transducer and activator of transcription 5B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(C(=O)O)c(O)c2)c(C)c1
- Properties:
- ChEMBL ID: CHEMBL3358598
- Molecule type: Small molecule
- Molecular weight: 608.8
- Heavy atoms: 43
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.22
- LogP: 6.46
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.3

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 4770; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)cc(C(C)(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL3358611
- Molecule type: Small molecule
- Molecular weight: 767.21
- Heavy atoms: 52
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 115.22
- LogP: 8.46
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.1

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 6.84
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1b adrenergic receptor stably expressed in LM cells.
- Assay cell type: LM
- Target name: Alpha-1B adrenergic receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C1c2cc([N+](=O)[O-])ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL83226
- Molecule type: Small molecule
- Molecular weight: 500.53
- Heavy atoms: 35
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 8
- TPSA: 135.97
- LogP: 2.76
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.27

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.88
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 133; units nM; pChEMBL 6.88

## Query Molecule B
- Canonical SMILES: CSc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O
- Properties:
- ChEMBL ID: CHEMBL309518
- Molecule type: Small molecule
- Molecular weight: 501.63
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 92.83
- LogP: 3.58
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.73

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reactivation of Sp-GF-SMe-inhibited recombinant AChE using acetylthiocholine as substrate assessed at 100 uM after 60 mins by Ellman's method
- Target name: Acetylcholinesterase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/N=C(/C=N/O)N(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL1956099
- Molecule type: Small molecule
- Molecular weight: 179.65
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.19
- LogP: 0.85
- Rotatable bonds: 2
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.3

## 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: CCCC/N=C(/C=N/O)N(C)C.Cl
- Properties:
- ChEMBL ID: CHEMBL1952048
- Molecule type: Small molecule
- Molecular weight: 207.7
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.19
- LogP: 1.63
- Rotatable bonds: 4
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for influx of calcium mobilization in human U937 cells
- Assay organism: Homo sapiens
- Assay cell type: U-937
- Target name: U-937
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
- Properties:
- ChEMBL ID: CHEMBL603
- Preferred name: ZAFIRLUKAST
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 575.69
- Heavy atoms: 41
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.73
- LogP: 5.7
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9
- 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; units nM; pChEMBL 9

## Query Molecule B
- Canonical SMILES: O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1
- Properties:
- ChEMBL ID: CHEMBL442150
- Molecule type: Small molecule
- Molecular weight: 465.5
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 88.88
- LogP: 5
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.42

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 6.51