lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3ncc[nH]3)cc2)cc1OC
InChIKey: BEZXHPWSRAUJBW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 397.48, ALogP 2.67, HBA 6, HBD 3, PSA 88.63, QED 0.43
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: PXONMVAMARNSJO-RXYYUPRCSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C beta
Measurement: Ki = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 457.66, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): OC(CNCCc1ccccc1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: BUVBCGDYVPTGMH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 419.55, ALogP 4.38, HBA 5, HBD 3, PSA 70.17, QED 0.33
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: PKQIJKCKDMECHH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 779.89, ALogP 5.96, HBA 13, HBD 2, PSA 186.39, QED 0.11
Compound (SMILES): CCCc1c(OCCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: OMZLWUCIRCWAKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 489.57, ALogP 6.54, HBA 6, HBD 1, PSA 91.02, QED 0.21
Compound (SMILES): CCOP(=O)(c1ccc(F)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: NQYWUYPYYFALAI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(c1ccc(C)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: USYXNFCQBGQYRW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 72.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 374.38, ALogP 2.78, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CCOP(=O)(/C=C/c1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: IAZFWEJODMHVIO-OUKQBFOZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 386.39, ALogP 3.82, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): O=C1NC(=S)SC1c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: KKIYYPBEMYBDNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.45, ALogP 1.47, HBA 7, HBD 2, PSA 101.05, QED 0.79
Compound (SMILES): CCP(=O)(c1ccccc1)N(Cc1ccccc1)[C@H](C)C(=O)NO
InChIKey: FTSDPRIBDLXKCA-GZAIGYLVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 346.37, ALogP 3.01, HBA 3, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C2\CCCc3c(OC)cccc32)CC1
InChIKey: KUQPEURUYNWBAE-AWQFTUOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 392.54, ALogP 4.64, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2
InChIKey: IBOZZWGMZPMXBO-HHTDUIENSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards serotonin transporter (SERT)
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: GBJIVPGNFQWBRC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 743.84, ALogP 4.89, HBA 14, HBD 2, PSA 186.39, QED 0.13
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: NIUISTMMHSJGFT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 1537 nM (pChEMBL 5.809999942779541)
Descriptors: MW 662.75, ALogP 4.51, HBA 11, HBD 2, PSA 171.59, QED 0.17
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(S)n3)c2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: QSFFFSPNGBKTGJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 644.74, ALogP 5.79, HBA 12, HBD 2, PSA 151.45, QED 0.14
Compound (SMILES): CCCCc1c(O)c2c(Cl)cccc2[n+]2ccccc12.[Cl-]
InChIKey: UCEANLBFSXXAJI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of G551D-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 286.78, ALogP 4.28, HBA 1, HBD 1, PSA 24.33, QED 0.56
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: VKZGOHFGTOOZHY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 712.85, ALogP 4.49, HBA 12, HBD 2, PSA 171.17, QED 0.17
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YLMSOIIFAYJNMX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 667.81, ALogP 5.53, HBA 10, HBD 2, PSA 158.7, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: AEDJOIBTFWFFLB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 659.81, ALogP 5.28, HBA 11, HBD 2, PSA 158.7, QED 0.16
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: VICZNPBUMWESDN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 3676 nM (pChEMBL 5.429999828338623)
Descriptors: MW 654.75, ALogP 4.26, HBA 12, HBD 2, PSA 171.59, QED 0.17
Compound (SMILES): Cc1sc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: QWIZIDRQMYLLEJ-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.7, ALogP 5.03, HBA 5, HBD 4, PSA 127.42, QED 0.3
Compound (SMILES): OC(CNC1CC1)COc1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1
InChIKey: RCTCJGLBICXHON-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 341.33, ALogP 2.59, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(Cl)c1
InChIKey: WSYQJNPRQUFCGL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 191.64, ALogP 0.99, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): CC[N+](C)(CCCCCCOCCCCCCCCOCCCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: AZORUJDKIYXDQJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 671.06, ALogP 9.83, HBA 4, HBD 0, PSA 36.92, QED 0.06
Compound (SMILES): CCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: IZOGIEBLWOHFCN-QYGIXFTLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 636.86, ALogP 7.69, HBA 5, HBD 1, PSA 61.6, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)OCCc1ccccc1
InChIKey: HVKQGTAYXDPLAJ-HNRCJHGASA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of calmodulin-independent form of myosin light chain kinase isolated from chicken gizzard.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 640.74, ALogP -1.17, HBA 9, HBD 7, PSA 232.04, QED 0.1
Compound (SMILES): CCCc1c(OCCCOc2ccc(OC(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: WELKFNXQERYWJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 475.54, ALogP 6.15, HBA 6, HBD 1, PSA 91.02, QED 0.25
Compound (SMILES): O=C(NNC(=O)c1cc2ccccc2cc1O)c1ccccc1O
InChIKey: FKEGUGSOLFXBSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.32, ALogP 2.33, HBA 4, HBD 4, PSA 98.66, QED 0.54
Compound (SMILES): CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: RAQQNCJUGFKYOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 461.51, ALogP 5.76, HBA 6, HBD 1, PSA 91.02, QED 0.27
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1ccccn1
InChIKey: YWAIBJYDENZRBZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.24, ALogP 0.55, HBA 4, HBD 2, PSA 83.98, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: MDTAKMHHAHITNR-FKCWAMBHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 560.76, ALogP 6.03, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: IIVZUBFHVGRROU-KUYURNMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 560.76, ALogP 6.03, HBA 5, HBD 1, PSA 61.6, QED 0.35
Compound (SMILES): CCOP(=O)(c1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: MXGYLPKHTGTZKG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 360.35, ALogP 2.47, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): CCOCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: GMNFREWQYNXZAF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 434.43, ALogP 2.5, HBA 6, HBD 2, PSA 97.33, QED 0.27
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2cc3c(cc2CO)OCO3)c1Br
InChIKey: MEXKFSLYKSJPDY-NSCUHMNNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 499.36, ALogP 4, HBA 8, HBD 2, PSA 110.89, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2sccc2/C=C/c2cc3c(cc2COC2CCOCC2)OCO3)c1Br
InChIKey: MLYKYTSBWJXONL-NSCUHMNNSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 4135 nM (pChEMBL 5.380000114440918)
Descriptors: MW 583.48, ALogP 5.2, HBA 9, HBD 1, PSA 109.12, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CO)cc1
InChIKey: QEKCMFKWDZHOOD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2/C=C/c2ccc3c(c2)OCO3)c1Br
InChIKey: JYOXXRCVFNUFLQ-HWKANZROSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 5245 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.34, ALogP 4.51, HBA 7, HBD 1, PSA 90.66, QED 0.59
Compound (SMILES): O=C(NO)C1Cc2ccccc2CN1
InChIKey: IAGAVMMBKLNEPN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3 (MMP-3)
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 192.22, ALogP 0.21, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: MXCQYIXLBGSZRW-LWKLBADKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human CX3C chemokine receptor 5 expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 568.81, ALogP 6.42, HBA 5, HBD 1, PSA 61.6, QED 0.31
Compound (SMILES): OC(CNC1CC1)COc1ccc(-c2nc(-c3cccs3)c[nH]2)cc1
InChIKey: FVDZPSYIYQITNI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.46, ALogP 3.3, HBA 5, HBD 3, PSA 70.17, QED 0.58
Compound (SMILES): N=C(N)c1ccc(-n2ccc3ccc(NCc4ccc5ccc(C(=N)N)cc5c4)cc32)cc1
InChIKey: XYIGOFSKMMTCTC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Coagulation factor II.
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 432.53, ALogP 4.96, HBA 4, HBD 5, PSA 116.7, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c(OC)c1
InChIKey: DJQNAWVRMSVHNZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 610.58, ALogP 5.7, HBA 5, HBD 1, PSA 85.1, QED 0.34
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC(C)C
InChIKey: FAEAIUMVNYXDOL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 668.66, ALogP 6.49, HBA 6, HBD 1, PSA 94.33, QED 0.25
Compound (SMILES): CCOC(=O)Oc1c(OC)cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc1OC
InChIKey: FGMDMAIELUZENW-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 698.64, ALogP 6.24, HBA 8, HBD 1, PSA 120.63, QED 0.18
Compound (SMILES): O=C(CCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: JGHINESLHSSDOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3B (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHJ5
Assay: Inhibition of [3H]BRL-43694 binding to 5-hydroxytryptamine 3 receptor in NG cells 108-15
Measurement: Ki = 3160 nM (pChEMBL 5.5)
Descriptors: MW 380.51, ALogP 4.48, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nc(C(F)(F)F)c[nH]3)cc2)cc1OC
InChIKey: BPDMHTWYCOENTL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.47, ALogP 3.68, HBA 6, HBD 3, PSA 88.63, QED 0.37
Compound (SMILES): Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: LKYMBBACLCTFOZ-PKTZIBPZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.65, ALogP 4.3, HBA 4, HBD 5, PSA 143.21, QED 0.28
Compound (SMILES): CC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: CSATVXJBGFVJES-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 199.23, ALogP 0.54, HBA 3, HBD 1, PSA 77.23, QED 0.71
Compound (SMILES): CCCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: PXONMVAMARNSJO-GTVIQNQPSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C beta
Measurement: Ki = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 457.66, ALogP 5.63, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: XOQAUJRUGUVSMZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 771.9, ALogP 5.71, HBA 14, HBD 2, PSA 186.39, QED 0.11
Compound (SMILES): C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: GPPXSZZXGYMBHW-QKFKETGDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 332.34, ALogP 2.62, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O
InChIKey: QQTKVXCQLZIJPP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.28, ALogP 1.2, HBA 10, HBD 4, PSA 159.82, QED 0.33
Compound (SMILES): COC(=O)CN1C(=O)/C(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)SC1=S
InChIKey: PKXAILULYYLLEY-JYOAFUTRSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against Serine protease chymotrypsin
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 382.38, ALogP 1.7, HBA 9, HBD 0, PSA 108.21, QED 0.25
Compound (SMILES): CC#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: LQWPXZAKPMZPOE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 559.65, ALogP 5.23, HBA 9, HBD 1, PSA 125.42, QED 0.27
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCC[C@@H](N)C3)nc21
InChIKey: JXZIZOIXGMUPSK-HIFRSBDPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1/cyclinB using Histone H1 as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: VKVKIDBOTDIUCJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 563.66, ALogP 2.98, HBA 10, HBD 2, PSA 158.7, QED 0.3
Compound (SMILES): O=C1CCC2(c3ccccc3)Nc3ccccc3N12
InChIKey: IIXONMQPWUMMAB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Competitive inhibition of human recombinant AKR1C3 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 250.3, ALogP 3.09, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(C)c1ccccc1Sc1ccc(C2CC2C(=O)NCCCN2CCCC2=O)c(Cl)c1Cl
InChIKey: WCVPXAWSKHNQTH-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.51, ALogP 6.5, HBA 3, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(Cc2ccccc2)s1
InChIKey: FNOGBKGDOUJWGR-WUFINQPMSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 615.8, ALogP 6.31, HBA 5, HBD 4, PSA 127.42, QED 0.16
Compound (SMILES): CCCN1C[C@H](C)C[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: UNYMVKLXEJXUAW-CSMYWGQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Low binding affinity for dopamine D-2 receptor from bovine anterior pituitary membrane, using radioligand [3H]spiroperidol
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 259.39, ALogP 3.54, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COC(=O)C(C)CN(c1ccc2c(c1)nc(C)n2Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(C(C)=N)CC1
InChIKey: WHWVUIVBICTFFL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.71, ALogP 4.91, HBA 7, HBD 3, PSA 124.32, QED 0.16
Compound (SMILES): CC(=N)N1CCC(N(CCCC(=O)O)c2ccc3c(c2)nc(C)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: IEMHVSUULYOXPT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.68, ALogP 4.96, HBA 6, HBD 4, PSA 135.32, QED 0.18
Compound (SMILES): CC(=N)N1CCC(N(CC(N)=O)c2ccc3nc(C)n(Cc4ccc5ccc(C(=N)N)cc5c4)c3c2)CC1
InChIKey: QYQMIYAPIMHSEV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 510.65, ALogP 3.58, HBA 6, HBD 4, PSA 141.11, QED 0.22
Compound (SMILES): COC(=O)CN(c1ccc2nc(C)n(Cc3ccc4ccc(C(=N)N)cc4c3)c2c1)C1CCN(C(C)=N)CC1
InChIKey: RFQUOMWDNVTIQF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 525.66, ALogP 4.27, HBA 7, HBD 3, PSA 124.32, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C2CC2)[nH]1
InChIKey: YPZBZZBNAQUUAB-RPWUZVMVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.69, ALogP 4.87, HBA 4, HBD 5, PSA 143.21, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(C)C)s1
InChIKey: LYENZBJLYOPUII-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.76, ALogP 5.85, HBA 5, HBD 4, PSA 127.42, QED 0.24
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RBLCSCFFNCADJO-MKAWVKDUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): Cc1ccc(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: BSUROEYVKLONPL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 4295 nM (pChEMBL 5.369999885559082)
Descriptors: MW 455.4, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): Cc1ccc(CCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: JRGZXJBKZBEYCZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 9355 nM (pChEMBL 5.03000020980835)
Descriptors: MW 441.37, ALogP 4.7, HBA 5, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCN(C(=O)OCc2ccccc2)CC1C(=O)NO
InChIKey: LXKHXLQQHKRMFP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 477.45, ALogP 2.38, HBA 7, HBD 2, PSA 117.64, QED 0.34
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccsc2CC1C(=O)NO
InChIKey: CDUNTBSHRUTDFM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 396.41, ALogP 2.54, HBA 6, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): Cc1cc2c(cc1/C=C/c1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: NCSPDGBPJJGGDT-ONEGZZNKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 483.37, ALogP 4.82, HBA 7, HBD 1, PSA 90.66, QED 0.56
Compound (SMILES): CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1
InChIKey: BRRNOCJIAXDCCX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 470.52, ALogP 5.87, HBA 7, HBD 4, PSA 137.43, QED 0.26
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(C3SC(=S)NC3=O)cc2)s1
InChIKey: KRPNZNSJPQZLEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 386.51, ALogP 1.84, HBA 8, HBD 2, PSA 101.05, QED 0.77
Compound (SMILES): O=C1C(c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)=Nc2ccccc21
InChIKey: SJVVUBXEQRYTIE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.26, ALogP 3.1, HBA 5, HBD 2, PSA 108.59, QED 0.56
Compound (SMILES): COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C
InChIKey: MIJKZXWOOXIEEU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.39, ALogP 3.56, HBA 6, HBD 2, PSA 102.29, QED 0.61
Compound (SMILES): CCCc1cc2c(cc1OCc1ccsc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: UYISEVBBWJGYIL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 1305 nM (pChEMBL 5.880000114440918)
Descriptors: MW 515.41, ALogP 4.87, HBA 8, HBD 1, PSA 99.89, QED 0.46
Compound (SMILES): Cc1cc(C)c(OCc2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: KJBYBLYMXDYVRK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 471.4, ALogP 5.11, HBA 6, HBD 1, PSA 81.43, QED 0.54
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCN1C(=O)c2ccccc2C1=O
InChIKey: JYJWQLFNARCNPS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 463.49, ALogP 2.31, HBA 9, HBD 2, PSA 142.89, QED 0.36
Compound (SMILES): CCOP(=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: PTSHMCCZVCAMNJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 436.45, ALogP 4.14, HBA 4, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CCOCCOc1ccc(P(=O)(OCC)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: SQYRXZTYDRVAMZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 448.46, ALogP 2.89, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): C#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: QHNZRGHKEBXFTP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 532.58, ALogP 4.07, HBA 10, HBD 1, PSA 138.31, QED 0.3
Compound (SMILES): Cc1c[nH]c(-c2ccc(OCC(O)CNC3CC3)cc2)n1
InChIKey: IYMAXFCXQCDXTB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 287.36, ALogP 1.88, HBA 4, HBD 3, PSA 70.17, QED 0.73
Compound (SMILES): CCCCCCCCC#Cc1ccc2c(c1)[C@](C)(C(C)C)[C@H]1C(=O)N[C@H](CO)[C@@H]21
InChIKey: KLYPYTHLYUUKMT-GWZVJQKXSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of [3H]-phorbol 12,13-dibutyrate (PDBu) binding to human recombinant protein kinase C beta
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 395.59, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): CCCCc1c(O)c2cccc(Cl)c2[n+]2ccccc12.[Cl-]
InChIKey: IUQOOFFZJIAZBC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of G551D-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 286.78, ALogP 4.28, HBA 1, HBD 1, PSA 24.33, QED 0.56
Compound (SMILES): CCCc1c(O)c2cccc(Cl)c2[n+]2ccccc12.[Cl-]
InChIKey: XLNGDGYHTFUJKT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of G551D-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 272.75, ALogP 3.89, HBA 1, HBD 1, PSA 24.33, QED 0.56
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: KPQBEJDBDRNENR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 5402 nM (pChEMBL 5.269999980926514)
Descriptors: MW 600.68, ALogP 3.16, HBA 11, HBD 2, PSA 171.59, QED 0.22
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: DIAOYWORMSQRFB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 690.83, ALogP 3.85, HBA 13, HBD 2, PSA 171.17, QED 0.18
Compound (SMILES): CCCS(=O)(=O)NCCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: RQNOIZBVICJIJP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 650.78, ALogP 3.14, HBA 12, HBD 2, PSA 171.17, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)c1nc(C(=O)N[C@H](Cc2ccccn2)C(=O)O)c(-c2cn(C)c3ccccc23)o1
InChIKey: ASXATNKZOAJLHC-IZZNHLLZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 600.72, ALogP 5.33, HBA 7, HBD 3, PSA 142.59, QED 0.22
Compound (SMILES): CCCCC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XPLDMBFWNMAYJN-ANGYQSCVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against 5-hydroxytryptamine 1A receptor by displacement of [3H]8-OH-DPAT by lysergic acid amides
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 351.49, ALogP 3.73, HBA 2, HBD 2, PSA 48.13, QED 0.86
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: VJXLWYGKZGTXAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against butyrylcholinesterase from human serum
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 695.05, ALogP 8.43, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(C(=O)O)c(C(C)C)o1
InChIKey: GIFQSWPUGBKSPC-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of Endothelin-3 (ET-3) binding to Endothelin B receptor binding sites in porcine cerebellar membranes.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 551.69, ALogP 5.38, HBA 5, HBD 4, PSA 140.56, QED 0.27
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(CCC(N)=O)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: SYCHLRLBTIFAQR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.63, ALogP 3.78, HBA 6, HBD 4, PSA 147.1, QED 0.21
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(c2)nc(CCC(=O)O)n3Cc2ccc3ccc(C(=N)N)cc3c2)CC1
InChIKey: RGTGCSLUNYBBSA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.61, ALogP 4.38, HBA 6, HBD 4, PSA 141.31, QED 0.2
Compound (SMILES): O=C(O)c1cnc2c(ccc3ncc(C(=O)O)c(O)c32)c1O
InChIKey: GIFCDUXKRJFRTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 300.23, ALogP 1.59, HBA 6, HBD 4, PSA 140.84, QED 0.52
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO
InChIKey: ODZPYMWQRDBEPD-LOSJGSFVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 532.6, ALogP 1.61, HBA 6, HBD 4, PSA 137.07, QED 0.17
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: GHVHGLNOYNZJBQ-SFTDATJTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 512.56, ALogP 2.76, HBA 5, HBD 6, PSA 173.93, QED 0.25
Compound (SMILES): Cc1cc(C)c(/C=C/c2ccsc2S(=O)(=O)Nc2onc(C)c2Br)c(C)c1
InChIKey: IZJYSKBXILTXTE-AATRIKPKSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of human Endothelin B receptor using I-ET-1 as radioligand in a competitive radioligand assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 467.41, ALogP 5.7, HBA 5, HBD 1, PSA 72.2, QED 0.52
Compound (SMILES): O=C(NCO)NCOCn1c(=O)n(CO)c(=O)n(CO)c1=O
InChIKey: PITHXAIPACLKNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against purified recombinant integrase by strand transfer in vitro assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.25, ALogP -4.75, HBA 11, HBD 5, PSA 177.05, QED 0.25
Compound (SMILES): COc1ccc(P(=O)(OC(C)C)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: XUDSOJRUANECGX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 404.4, ALogP 2.87, HBA 5, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): CCCCCCOP(=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: FITSVZFOIGFQQI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 5.19 nM (pChEMBL 8.289999961853027)
Descriptors: MW 446.48, ALogP 4.04, HBA 5, HBD 2, PSA 88.1, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(Cl)cc1
InChIKey: FGNDDXTVXSKQJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 1C receptor of pig choroid Plexus
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.95, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): C/C=C/COc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: QQJKIZQTUBPYEK-VOTSOKGWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 561.66, ALogP 5.79, HBA 9, HBD 1, PSA 125.42, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O
InChIKey: SNRZRTRNGQJTPZ-BCAOEVRMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]neurotensin from human NTS1 receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 774.92, ALogP -2.55, HBA 10, HBD 11, PSA 349.06, QED 0.03
Compound (SMILES): Cc1cccc(S(N)(=O)=O)c1
InChIKey: NVZINPVISUVPHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 171.22, ALogP 0.64, HBA 2, HBD 1, PSA 60.16, QED 0.67
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(C)(C)CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: KWQUTYNOCXTVHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha)
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 501.62, ALogP 7.44, HBA 5, HBD 1, PSA 81.79, QED 0.19
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCCF)C(C2)N(CC2CC2)CCC314
InChIKey: WSLMJRMDWOYIDB-FKKYHJNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 3105 nM (pChEMBL 5.510000228881836)
Descriptors: MW 487.62, ALogP 4.83, HBA 4, HBD 2, PSA 49.52, QED 0.47
Compound (SMILES): O=C(NO)C(=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: HCKYIMJMJTUVAP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.7, ALogP 0.99, HBA 3, HBD 4, PSA 94.22, QED 0.38
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2CCCF)C[C@@]3(O)C1C5
InChIKey: PXKNNIADRAABBC-RFTKNZGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligand from guinea pig
Measurement: Ki = 200.4 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.51, ALogP 3.63, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccc(-c3ccccc3)cc2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: PCAPSCAFNCUGDE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9 (MMP-9)(gelatinase-B).
Measurement: Ki = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 542.57, ALogP 5.37, HBA 5, HBD 2, PSA 88.1, QED 0.17