lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: GVIRJSRJRJCCJE-HCYVKCTOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 1940.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity for opioid receptor type, human Opioid receptor kappa 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1809.07
Compound (SMILES): N=C(Nc1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1
InChIKey: DRFCDCAVGGNYKO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of rat inducible NOS activity
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.51, ALogP 4.84, HBA 6, HBD 3, PSA 73.69, QED 0.33
Compound (SMILES): N=C(Nc1ccc2nc(NCCN3CCOCC3)sc2c1)c1cccs1
InChIKey: NURNOEJZWIKGEZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of rat inducible NOS activity
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 387.53, ALogP 3.54, HBA 7, HBD 3, PSA 73.27, QED 0.45
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(Cc4ccccc4)CC3)sc2c1)c1cccs1
InChIKey: MPTXKTCXRIUELW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of rat inducible NOS activity
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 447.63, ALogP 5.87, HBA 6, HBD 3, PSA 64.04, QED 0.26
Compound (SMILES): N=C(Nc1ccc2nc(NC3CCN(CCc4cnc[nH]4)CC3)sc2c1)c1cccs1
InChIKey: AJUMWQHTJSVBPG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of rat inducible NOS activity
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 451.63, ALogP 4.64, HBA 7, HBD 4, PSA 92.72, QED 0.24
Compound (SMILES): COc1cccc(CN2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)c1
InChIKey: ZRQNLFRRNDWEQD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06518
Assay: Inhibition of rat inducible NOS activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 477.66, ALogP 5.88, HBA 7, HBD 3, PSA 73.27, QED 0.23
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: YWMJHCFRFHOSCO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 >= 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIKey: XQYASZNUFDVMFH-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding Affinity at CCL3
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: XALJTPOAALNLJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 547.61, ALogP 1.56, HBA 7, HBD 3, PSA 173.17, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YTJNSUHDNZWJPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 531.61, ALogP 1.44, HBA 6, HBD 3, PSA 163.94, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QSOYTCHABFMDFV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 500.56, ALogP -0.8, HBA 8, HBD 4, PSA 185.2, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HFLSBITWFGZVGL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 562.63, ALogP 0.98, HBA 8, HBD 4, PSA 185.2, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: LQNSDZTXHZUYKJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of MMP16
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 546.63, ALogP 0.86, HBA 7, HBD 4, PSA 175.97, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: IIOCRGOBAHXAAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 420.49, ALogP 0, HBA 6, HBD 4, PSA 141.83, QED 0.31
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: PFODPHDNBFSMOX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 441.86, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccs2)C[C@@H]1CN.Cl
InChIKey: FLLURJXYRWMZSP-HTMVYDOJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]5-HT uptake at DA transporter in Wistar rat synaptosomes
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=CCN=C=S
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 99.16, ALogP 1.28, HBA 2, HBD 0, PSA 12.36, QED 0.29
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: WHGYBXFWUBPSRW-FOUAGVGXSA-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 1134.99
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CC[C@@H](S)C2)cc1
InChIKey: BLIQFUCBRCDFAI-CYBMUJFWSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 311.43, ALogP 1.78, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCCC(S)C2)cc1
InChIKey: NVJUVGMOOGFJLZ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.46, ALogP 2.17, HBA 4, HBD 1, PSA 46.61, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GQKWRERWSHSLFH-MCEBTLFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): NCc1ccccc1C1(O)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: YXQDIPCOBGBUHS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membrane
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 372.51, ALogP 4.22, HBA 3, HBD 2, PSA 49.49, QED 0.71
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity towards cytochrome P450 2C9
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat CCGCCG in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)NCCc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: QLBNWGYCFZRBTF-VWXURSGXSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 501.63, ALogP 0.74, HBA 8, HBD 3, PSA 130.37, QED 0.48
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
InChIKey: OKQRJNSDZLFCKE-CUYVQJCZSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4cccc(S(N)(=O)=O)c4)OC(C)(C)O[C@@H]23)O1
InChIKey: FZBBHBCZJLNRCC-CUYVQJCZSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 473.57, ALogP 1.02, HBA 8, HBD 3, PSA 130.37, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4Cl)OC(C)(C)O[C@@H]23)O1
InChIKey: JRTAARITAXOAAO-CUYVQJCZSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.02, ALogP 1.67, HBA 8, HBD 3, PSA 130.37, QED 0.52
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: CLNZVLYLUNHHJW-CUYVQJCZSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 491.56, ALogP 1.16, HBA 8, HBD 3, PSA 130.37, QED 0.53
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)NCc5ccc(S(N)(=O)=O)cc5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: LEWGDIPTXPUENR-CQAGSAPUSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 660.77, ALogP 1.64, HBA 10, HBD 4, PSA 176.54, QED 0.3
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)Nc5nnc(S(N)(=O)=O)s5)cc4F)OC(C)(C)O[C@@H]23)O1
InChIKey: BTMYCYUSKNWPJE-MBIULKOWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 654.75, ALogP 0.81, HBA 13, HBD 4, PSA 202.32, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LBZMGFMIRYMDNB-ZJXZEEHCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Antagonist activity at NOP receptor in Albino guinea pig ileum assessed as effect on electrically stimulated contractions
Measurement: Kd = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1922.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: GVIRJSRJRJCCJE-HCYVKCTOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Agonist activity at NOP receptor in Albino guinea pig ileum assessed as effect on electrically stimulated contractions
Measurement: EC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 1940.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for opioid receptor type, human Opioid receptor mu 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1809.07
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: YWMJHCFRFHOSCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of EP1 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIKey: XQYASZNUFDVMFH-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity against human CCR1 receptor expressed in THP1 cells assessed as inhibition of chemotaxis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QSOYTCHABFMDFV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.56, ALogP -0.8, HBA 8, HBD 4, PSA 185.2, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HFLSBITWFGZVGL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of MMP16
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 562.63, ALogP 0.98, HBA 8, HBD 4, PSA 185.2, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: LQNSDZTXHZUYKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2487 nM (pChEMBL 5.599999904632568)
Descriptors: MW 546.63, ALogP 0.86, HBA 7, HBD 4, PSA 175.97, QED 0.2
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: PFODPHDNBFSMOX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 441.86, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): C=CCN=C=S
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 99.16, ALogP 1.28, HBA 2, HBD 0, PSA 12.36, QED 0.29
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SIK2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: WHGYBXFWUBPSRW-FOUAGVGXSA-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 1134.99
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GQKWRERWSHSLFH-MCEBTLFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DAMGO from delta opioid receptor in rat brain membrane
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin at 20 degC by isothermal titration calorimetry analysis
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat CAACAA in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: LBZMGFMIRYMDNB-ZJXZEEHCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Antagonist activity at NOP receptor in Sprague-Dawley rat vas deferens assessed as effect on electrically stimulated contractions
Measurement: Kd = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1922.24
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: GVIRJSRJRJCCJE-HCYVKCTOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Agonist activity at NOP receptor in Sprague-Dawley rat vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 1940.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for opioid receptor type, human Opioid receptor delta 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1809.07
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: YWMJHCFRFHOSCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIKey: XQYASZNUFDVMFH-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Binding affinity at mouse CCR1
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QSOYTCHABFMDFV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of MMP16
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 500.56, ALogP -0.8, HBA 8, HBD 4, PSA 185.2, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HFLSBITWFGZVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 562.63, ALogP 0.98, HBA 8, HBD 4, PSA 185.2, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: LQNSDZTXHZUYKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 546.63, ALogP 0.86, HBA 7, HBD 4, PSA 175.97, QED 0.2
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: PFODPHDNBFSMOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.86, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): C=CCN=C=S
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 isolated from human W138 cells expressed in HEK293T cells assessed as intracellular Ca2+ influx by Fluo-4 AM staining-based fluorescence analysis
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 99.16, ALogP 1.28, HBA 2, HBD 0, PSA 12.36, QED 0.29
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: WHGYBXFWUBPSRW-FOUAGVGXSA-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 1134.99
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GQKWRERWSHSLFH-MCEBTLFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor in human SHSY5Y cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin at 37 degC by surface plasmon resonance assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of recombinant full length 6xHis-tagged EIF4A1 (unknown origin) by FP assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for opioid receptor like type, human Opioid receptor like 1 expressed in membrane homogenates of COS-1 or CHO cells
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 1809.07
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: YWMJHCFRFHOSCO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of TP receptor
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIKey: XQYASZNUFDVMFH-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 expressed in THP1 cells assessed as effect on MIP-1-alpha-induced calcium flux by FLIPR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QSOYTCHABFMDFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 1765 nM (pChEMBL 5.75)
Descriptors: MW 500.56, ALogP -0.8, HBA 8, HBD 4, PSA 185.2, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HFLSBITWFGZVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 562.63, ALogP 0.98, HBA 8, HBD 4, PSA 185.2, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: LQNSDZTXHZUYKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.63, ALogP 0.86, HBA 7, HBD 4, PSA 175.97, QED 0.2
Compound (SMILES): C=CCN=C=S
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat recombinant TRPA1 expressed in HEK293 cells assessed as Ca2+ influx by Fluo-4 dye based assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 99.16, ALogP 1.28, HBA 2, HBD 0, PSA 12.36, QED 0.29
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: BBAWEDCPNXPBQM-GDEBMMAJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.86, ALogP 2.45, HBA 8, HBD 4, PSA 179.56, QED 0.23
Compound (SMILES): OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO
InChIKey: WHGYBXFWUBPSRW-FOUAGVGXSA-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 1134.99
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GQKWRERWSHSLFH-MCEBTLFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 638.77, ALogP 2.29, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
InChIKey: GZSOSUNBTXMUFQ-YFAPSIMESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 608.55, ALogP -1.09, HBA 15, HBD 8, PSA 238.2, QED 0.16
Compound (SMILES): Nc1nc(=O)[nH]cc1F
InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.09, ALogP -0.51, HBA 3, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: Kd = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4970 nM (pChEMBL 5.303999900817871)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIKey: PJVWKTKQMONHTI-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02770
Assay: Binding affinity to rat serum albumin at 37 degC by surface plasmon resonance assay
Measurement: Kd = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 308.33, ALogP 3.61, HBA 4, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VABCILAOYCMVPS-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.33, ALogP 3.52, HBA 6, HBD 1, PSA 110.65, QED 0.43
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
InChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 336.3, ALogP 2.9, HBA 6, HBD 2, PSA 100.88, QED 0.55
Compound (SMILES): COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1
InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF alpha stimulated NF-KappaB p65 in human HeLa nuclear extract assessed as decrease in NF-KappaB translocation to nucleus measured after 5 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.57, ALogP 3.05, HBA 7, HBD 2, PSA 97.69, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PULGYDLMFSFVBL-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Stimulation of [35S]GTP-gamma-S, binding against human Opioid receptor like 1
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1809.07
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1
InChIKey: YWMJHCFRFHOSCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of EP4 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.38, ALogP 6.73, HBA 4, HBD 2, PSA 80.56, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIKey: XQYASZNUFDVMFH-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I4C9
Assay: Binding affinity at rat CCR1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QSOYTCHABFMDFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 500.56, ALogP -0.8, HBA 8, HBD 4, PSA 185.2, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HFLSBITWFGZVGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 562.63, ALogP 0.98, HBA 8, HBD 4, PSA 185.2, QED 0.19