jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: HEK293-hTLR-7 assay: HEK293-Blue-hTLR7 cells were incubated at a density of 250,000-450,000 cells/mL in a volume of 180 μL in a 96-well plate in Dulbecco's Modified Eagle's medium (DMEM) containing 4.5 g/l glucose, 50 U/ml penicillin, 50 mg/ml streptomycin, 100 mg/ml Normocin, 2 mM L-glutamine, 10% (v/v) heat-inactivated fetal bovine serum for 24 h. Then the HEK293-Blue-hTLR-7 cells were incubated with addition of 20 μL test compound in a serial dilution in the presence of final DMSO at 1% and perform incubation under 37° C. in a CO2 incubator for 20 hours. Then 20 μL of the supernatant from each well was incubated with 180 μL Quanti-blue substrate solution at 37° C. for 1-3 hours and the absorbance was read at 620-655 nm using a spectrophotometer. The signalling pathway that TLR7 activation leads to downstream NF-κB activation has been widely accepted, and therefore similar reporter assay was also widely used for evaluating TLR7 agonist (Tsuneyasu Kaisho and Takashi Tanaka, Trends in Immunology, Volume 29, Issue 7, July 2008, Pages 329.sci; Hiroaki Hemmi et al, Nature Immunology 3, 196-200 (2002).The compounds of the present invention were tested in the above assay for their TLR7 agonism activity as described herein and results are listed in Table 1. The Examples were found to have EC50 of about 3 μM to about 500 μM. Particular compounds of formula (I) or (Ia) were found to have EC50 of about 3 μM to about 200 μM.
- Assay organism: Homo sapiens
- Target name: Toll-like receptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](O)[C@@H]1C[C@@H]([C@@H](C)OC(C)=O)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1.CC[C@H](O)[C@@H]1C[C@@H]([C@H](C)OC(C)=O)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
- Properties:
- ChEMBL ID: CHEMBL5994386
- Molecular weight: 796.88
- Heavy atoms: 54
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 18
- TPSA: 299.06
- LogP: 0.71
- Rotatable bonds: 10
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 8400; units nM; pChEMBL 5.08; comment 515752
- type EC50; relation =; value 9300; units nM; pChEMBL 5.03; comment 515753

## Query Molecule B
- Canonical SMILES: CC[C@H](O)[C@@H]1C[C@@H](C(C)(C)O)[C@H](n2c(=O)sc3c(=O)[nH]c(N)nc32)O1
- Properties:
- ChEMBL ID: CHEMBL5913922
- Molecular weight: 370.43
- Heavy atoms: 25
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 143.46
- LogP: 0.17
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 5.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells incubated for 45 mins by biochemical assay
- Assay organism: Homo sapiens
- Target name: Histone-lysine N-methyltransferase NSD2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc(C(N)=O)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5555145
- Molecular weight: 362.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.24
- LogP: 2.49
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 501.19; units nM; pChEMBL 6.3

## Query Molecule B
- Canonical SMILES: Cn1cnc(-c2cccc(C(N)=O)c2)c1-c1ccc2c(c1)OCC(=O)N2
- Properties:
- ChEMBL ID: CHEMBL5561556
- Molecular weight: 348.36
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 99.24
- LogP: 2.18
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Decrease in hyperalgesia in Sprague-Dawley rat CCI model of neuropathic pain at 30 mg/kg, po tid
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=c1[nH]n(Cc2cc3ccccc3s2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
- Properties:
- ChEMBL ID: CHEMBL388337
- Molecule type: Small molecule
- Molecular weight: 409.85
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.72
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## 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: Cc1ccsc1Cn1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL226906
- Molecule type: Small molecule
- Molecular weight: 373.82
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.72
- LogP: 2.6
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition Assay: To initiate an assay, replicon cells were plated in the presence of a dilution series of test compound in the absence of G418. Typically, the assays were performed in a 96-well plate formate for manual operation, or a 384-well plate format for automated assay. Replicon cells and compound were incubated for 96 hours. At the end of the assay, cells were washed free of media and compound, and the cells were then lysed. RNA was quantified indirectly through detection of replicon-encoded NS3/4A protein levels, through an ELISA-based assay with an antibody specific for NS3/4A.
- Assay organism: Hepatitis C virus genotype 1a (isolate H)
- Target name: Genome polyprotein
- Target type: SINGLE PROTEIN
- Target organism: Hepatitis C virus genotype 1a (isolate H) (HCV)

## Reference Molecule A
- Canonical SMILES: CNC(=O)c1c(-n2cc(C(F)(F)F)cn2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12
- Properties:
- ChEMBL ID: CHEMBL3983945
- Molecule type: Small molecule
- Molecular weight: 652.63
- Heavy atoms: 46
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 115.26
- LogP: 5.77
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 170.5; units nM; pChEMBL 6.77; comment 362761

## Query Molecule B
- Canonical SMILES: CNC(=O)c1c(-c2ccc(OC(F)F)nc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CC4)cc12
- Properties:
- ChEMBL ID: CHEMBL3932372
- Molecule type: Small molecule
- Molecular weight: 661.66
- Heavy atoms: 47
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 119.56
- LogP: 6.23
- Rotatable bonds: 7
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 8.68
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) recombinant neuraminidase H275Y mutant expressed in HEK293 cells pre-incubated for 10 mins before 4-MUNANA substrate addition by fluorometry
- Assay organism: Influenza A virus (A/WSN/1933(H1N1))
- Assay cell type: HEK293
- Target name: Neuraminidase
- Target type: SINGLE PROTEIN
- Target organism: Influenza A virus

## Reference Molecule A
- Canonical SMILES: CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCOC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL4288995
- Molecule type: Small molecule
- Molecular weight: 591.66
- Heavy atoms: 42
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 9
- TPSA: 233.39
- LogP: 1.65
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.04

## 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 IC50; relation =; value 8.6; units nM; pChEMBL 8.07

## Query Molecule B
- Canonical SMILES: CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCNC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](C(=O)O)C[C@H]1NC(=N)N
- Properties:
- ChEMBL ID: CHEMBL4288789
- Molecule type: Small molecule
- Molecular weight: 590.68
- Heavy atoms: 42
- Hydrogen bond donors: 9
- Hydrogen bond acceptors: 8
- TPSA: 236.19
- LogP: 1.23
- Rotatable bonds: 14
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.05

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 8.28
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: % Ctrl
- Label type: binary
- Binary semantics: activity
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O
- Properties:
- ChEMBL ID: CHEMBL3640116
- Preferred name: BI-1942
- Molecule type: Small molecule
- Molecular weight: 434.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 99.12
- LogP: 3.14
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.5

## 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 % Ctrl; relation =; value 109; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: CCC(F)(F)c1cc(N2CCC(S(C)(=O)=O)CC2)nc2sc(C(N)=O)c(N)c12
- Properties:
- ChEMBL ID: CHEMBL4522930
- Preferred name: BI-605906
- Molecule type: Unknown
- Molecular weight: 432.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 119.38
- LogP: 2.49
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.53
- QED: 0.75

## 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: Concentration required for 50% inhibition of dilute prothrombin time
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
- Properties:
- ChEMBL ID: CHEMBL182597
- Molecule type: Small molecule
- Molecular weight: 453.97
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 79.26
- LogP: 3.93
- Rotatable bonds: 6
- 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: median pChEMBL = 7.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20; units nM; pChEMBL 7.7

## Query Molecule B
- Canonical SMILES: CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
- Properties:
- ChEMBL ID: CHEMBL181849
- Molecule type: Small molecule
- Molecular weight: 466.05
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 37.27
- LogP: 6.16
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against ENV pseudotyped CCR5-tropic HIV1 subtype C 25711-2, clone 4
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1nc(C(NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C2CCCCN2)sc1CO
- Properties:
- ChEMBL ID: CHEMBL4096918
- Molecule type: Small molecule
- Molecular weight: 444.99
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 90.04
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

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

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

## Query Molecule B
- Canonical SMILES: Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F
- Properties:
- ChEMBL ID: CHEMBL4075766
- Molecule type: Small molecule
- Molecular weight: 374.44
- Heavy atoms: 26
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 5
- TPSA: 104.03
- LogP: 2.51
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human MV4-11 cells assessed as reduction in cell viability after 48 hrs by Alamar Blue assay
- Assay organism: Homo sapiens
- Assay cell type: MV4-11
- Target name: MV4-11
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1
- Properties:
- ChEMBL ID: CHEMBL2105728
- Preferred name: CRENOLANIB
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 443.55
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 78.43
- LogP: 3.92
- Rotatable bonds: 5
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.89
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1.3; units nM; pChEMBL 8.89

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1
- Properties:
- ChEMBL ID: CHEMBL576982
- Preferred name: QUIZARTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 560.68
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 106.16
- LogP: 5.86
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.19

Answer: 9.25
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro inhibition of GnRH-stimulated phosphatidyl inositol hydrolysis in CHO cells stably expressing gonadotropin-releasing hormone receptor.
- Assay cell type: CHO
- Target name: Gonadotropin-releasing hormone receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)on4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL139993
- Molecule type: Small molecule
- Molecular weight: 649.07
- Heavy atoms: 45
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 146.81
- LogP: 6.97
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.17

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.11
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 77.5; units nM; pChEMBL 7.11

## Query Molecule B
- Canonical SMILES: Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cc(C)ncn4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL336884
- Molecule type: Small molecule
- Molecular weight: 660.09
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 146.56
- LogP: 6.77
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of L-type [Ca2+] channel (VSCC) in rat A7r5 vascular smooth muscle cells
- Assay organism: Rattus norvegicus
- Target name: Voltage-gated L-type calcium channel
- Target type: PROTEIN FAMILY
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(C)Oc1cc(OCCc2ccc(C(=N)N)cc2)cc(OCc2ccccc2CCc2cccc(O)c2)c1
- Properties:
- ChEMBL ID: CHEMBL116780
- Molecule type: Small molecule
- Molecular weight: 524.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.79
- LogP: 6.45
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## 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: CC(C)Oc1cc(OCCc2ccc(C(=N)N)cc2)cc(OCc2ccccc2CCc2ccc(O)cc2)c1
- Properties:
- ChEMBL ID: CHEMBL115845
- Molecule type: Small molecule
- Molecular weight: 524.66
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 97.79
- LogP: 6.45
- Rotatable bonds: 13
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.88

Answer: 5.38
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Prolactin-releasing peptide receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H](Nc1nc2c(c(=O)n1N1CCOCC1)CN(C(=O)c1ccc(C#N)cc1)CC2)c1ccc(C(F)(F)F)cc1.Cl
- Properties:
- ChEMBL ID: CHEMBL3732985
- Molecule type: Small molecule
- Molecular weight: 589.02
- Heavy atoms: 41
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 103.49
- LogP: 3.9
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.62
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 238; units nM; pChEMBL 6.62

## Query Molecule B
- Canonical SMILES: CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3cccnc3c1)CC2
- Properties:
- ChEMBL ID: CHEMBL3734020
- Molecule type: Small molecule
- Molecular weight: 545.57
- Heavy atoms: 40
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 80.12
- LogP: 5.21
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.11
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MEK1 S218E/S222E mutant (unknown origin) using inactive MAP kinase 2/Erk2 and FAM-Erktide as substrate assessed as inhibition of FAM-Erktide phosphorylation preincubated with inactive MAP kinase 2/Erk2 for 30 mins followed by FAM-Erktide addition measured after 90 mins by IMAP fluorescence polarization assay
- Assay organism: Homo sapiens
- Target name: Dual specificity mitogen-activated protein kinase kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Cc2cccc(NS(=O)(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL3086066
- Molecule type: Small molecule
- Molecular weight: 493.97
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 109.16
- LogP: 3.62
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: Cc1c(Cc2ccccc2N)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
- Properties:
- ChEMBL ID: CHEMBL3086062
- Molecule type: Small molecule
- Molecular weight: 386.84
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 85.77
- LogP: 3.99
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 6.68