lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of specific binding of [3H]NANM of sigma binding site in Guinea pig brain membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards Sigma-1 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Competition with [3H]PAF binding to human platelets
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUOHQMJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested for binding affinity against sigma receptors
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 = 4131 nM (pChEMBL 5.380000114440918)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 3505 nM (pChEMBL 5.460000038146973)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro binding affinity by measuring the inhibition of bovine trypsin
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: BPLBGHOLXOTWMN-MBNYWOFBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP 0.7, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UOEJSOXEHKCNAE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Compound was evaluated for its agonist activity on mouse melanocortin receptor 3 (mMC3R) stably expressed in HEK cells
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1664.91
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Compound was tested for the inhibition of norepinephrine (NE) reuptake
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human microsomal CYP2D6 expressed in baculovirus infected BTI-TN-5B1-4 cells incubated for 30 mins by luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against I-Eotaxin induced [Ca2+] response in human CCR3 receptor
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): N=C(N)S/C=C\C(=O)O
InChIKey: QEYNZJBVNYDZKZ-UPHRSURJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 146.17, ALogP 0.21, HBA 3, HBD 3, PSA 87.17, QED 0.3
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]vesamicol from rat VAChT expressed in rat PC12 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: NPBKHEMDWREFJJ-UHFFFAOYSA-N
Target: Anionic trypsin-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00763
Assay: Inhibitory concentration against trypsin
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 537.64, ALogP 3.39, HBA 6, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): OB(O)c1ccc(Br)cc1
InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 200.83
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: XCVGQMUMMDXKCY-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV protease
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 566.7, ALogP 4.05, HBA 5, HBD 4, PSA 104.47, QED 0.23
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.77, ALogP 7.28, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: KYQNYMXQHLMADB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor transfected CV-1 cells
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.63, ALogP 6.97, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-NWOHMYAQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.
Measurement: Ki = 335.9 nM (pChEMBL 6.46999979019165)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 21999.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Heat shock protein HSP 90 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P11500
Assay: Inhibition of HSP90 in rabbit reticulocyte lysate after 90 mins by luciferase renaturation assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: PHWUGPWQJTXVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]DTG from sigma opioid receptor of homogenized guinea pig whole brain
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His-tagged SARS-CoV-2 3CLpro by microplate reader assay
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of PAF-induced human platelet aggregation (Platelet-rich plasma isolated from human venous blood was collected, and aggregation was induced by addition of PAF. The aggregation inhibitory effect of the antagonists was determined by adding various concentrations to the reaction mixture one minute prior to the addition of PAF).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: BPLBGHOLXOTWMN-MBNYWOFBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP 0.7, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Compound was evaluated for its agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells
Measurement: EC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 1664.91
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]WIN-35 428 binding to dopamine transporter on rat striatal membranes.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human microsomal CYP3A4 expressed in baculovirus infected BTI-TN-5B1-4 cells incubated for 30 mins by luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Inhibitory activity against I-Eotaxin alpha binding to mouse CCR3 receptors
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): N=C(N)S/C=C\C(=O)O
InChIKey: QEYNZJBVNYDZKZ-UPHRSURJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 146.17, ALogP 0.21, HBA 3, HBD 3, PSA 87.17, QED 0.3
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding Affinity Assay: The binding affinity of a compound to VAChT was measured by competition against the binding of 5 nM [3H]Vesamicol to postnuclear supernatant prepared from PC12 cells stably expressing human VAChT according to the methods as previously described32. Nonspecific binding was determined from samples containing 1 μM of nonradioactive (±)-Vesamicol. The test compounds were assayed in increments of 10-fold from 0.1 to 10,000 nM concentration. The surfaces of containers were pre-coated with Sigmacote (Sigma-Aldrich, Mo.). Samples containing 200 μg postnuclear supernatant in 200 μL of 110 mM potassium tartrate, 20 mM HEPES (pH 7.4 with KOH), 1 mM dithiothreitol, and 0.02% sodium azide were incubated at 22° C. for 24 h. A volume of 90 μL was filtered in duplicate through GF/F glass fiber filters coated with polyethylenimine and washed. Filter-bound radioactivity was determined by liquid scintillation spectrometry for 10 min per sample. Averaged data were fitted by regression with a rectangular hyperbola to estimate Ki value. All the compounds were independently assayed at least two times.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3ccc4ccc(C(=N)N)cc4c3)S(=O)(=O)CC(=O)O)cc2)CC1
InChIKey: NPBKHEMDWREFJJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Mus musculus
UniProt: O88947
Assay: Inhibition of mouse FXa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.64, ALogP 3.39, HBA 6, HBD 4, PSA 160.87, QED 0.24
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-methylspiperone from dopamine D4 receptor (unknown origin)
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): OB(O)c1ccc(Br)cc1
InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 200.83
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 502.77, ALogP 7.28, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: KYQNYMXQHLMADB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor gamma-Gal4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.63, ALogP 6.97, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-NWOHMYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): COC1(c2nccs2)CCc2ccc(OCc3ccc4ccccc4c3)cc21
InChIKey: PHWUGPWQJTXVQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 387.5, ALogP 5.71, HBA 4, HBD 0, PSA 31.35, QED 0.44
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition Constant for 4-[125I]-IPBS binding to sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of PAF-induced human neutrophil aggregation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: BPLBGHOLXOTWMN-MBNYWOFBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP 0.7, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Compound was evaluated for its agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1664.91
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit the neurotransmitter serotonin-5-HT reuptake system using [3H]5-HT as radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full-length human aurora B kinase expressed in baculovirus system using MBP as substrate incubated for 45 mins by ADP-glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Inhibitory activity against I-Eotaxin induced [Ca2+] response in mouse CCR3 receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): N=C(N)S/C=C\C(=O)O
InChIKey: QEYNZJBVNYDZKZ-UPHRSURJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 146.17, ALogP 0.21, HBA 3, HBD 3, PSA 87.17, QED 0.3
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma2 receptor(unknown origin)
Measurement: Ki = 7.21 nM (pChEMBL 8.140000343322754)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(CCC)c1=O
InChIKey: QVAYTZAGDQIWMB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 250.3, ALogP 0.72, HBA 6, HBD 0, PSA 61.82, QED 0.8
Compound (SMILES): OB(O)c1ccc(Br)cc1
InChIKey: QBLFZIBJXUQVRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 200.83
Compound (SMILES): CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O
InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.77, ALogP 7.28, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CCCCCCCN(CCc1ccc(SC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: KYQNYMXQHLMADB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor delta-GAL4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.63, ALogP 6.97, HBA 3, HBD 2, PSA 69.64, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-NWOHMYAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was tested for its binding affinity against opioid receptor delta using [3H]DPDPE as radioligand.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against Sigma opioid receptor type 2 in rat liver membranes using [3H]DTG (DuPont-NEN) as radioligand in the presence of (+)-pentazocine (100 nM)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
InChIKey: UNRHXEPDKXPRTM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.47, ALogP 1.7, HBA 5, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: OSHKKYSYOUUOFF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.39, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.52
Compound (SMILES): COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIKey: QTQAWLPCGQOSGP-KSRBKZBZSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of GA-FITC binding to human recombinant Hsp90alpha incubated for 5 hrs by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 560.64, ALogP 2.41, HBA 9, HBD 3, PSA 163.48, QED 0.35
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from guinea pig brain membrane
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonistic activity for inhibition of [3H]PAF receptor binding to washed human platelet membranes.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: BPLBGHOLXOTWMN-MBNYWOFBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP 0.7, HBA 5, HBD 2, PSA 95.94, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibition of [125I]NDP-MSH binding to Melanocortin 1 receptor expressed in HEK293 cells; (N = 4)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1664.91
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at Serotonin transporter using [3H]citalopram as radioligand from rat brain
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
InChIKey: XIURVHNZVLADCM-IUODEOHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIKey: PQLXHQMOHUQAKB-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.58, ALogP 5.68, HBA 4, HBD 0, PSA 58.59, QED 0.15
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1.[I-]
InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory activity in human CCR2b receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): N=C(N)S/C=C\C(=O)O
InChIKey: QEYNZJBVNYDZKZ-UPHRSURJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 146.17, ALogP 0.21, HBA 3, HBD 3, PSA 87.17, QED 0.3
Compound (SMILES): CN(CC(=O)O)C(=N)N
InChIKey: CVSVTCORWBXHQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.13, ALogP -1.1, HBA 2, HBD 3, PSA 90.41, QED 0.33
Compound (SMILES): OC1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: YSSBJODGIYRAMI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 259.39, ALogP 3.17, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
InChIKey: KRVOJOCLBAAKSJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.91, ALogP 3.78, HBA 4, HBD 2, PSA 53.6, QED 0.79