lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(C3NOc4cc(F)ccc43)CC1)CCCC2
InChIKey: WDNMHZRFIIOXOD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibitory concentration against potassium channel HERG
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 412.51, ALogP 2.92, HBA 6, HBD 1, PSA 59.39, QED 0.84
Compound (SMILES): CCOc1cccc(C(=O)N2CCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: VITMAPZLTJXIFP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 442.97, ALogP 5.68, HBA 5, HBD 0, PSA 51.66, QED 0.47
Compound (SMILES): CN(C)c1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: UFVZMDZVXDJFLY-KMEZTADASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 479.37, ALogP 6.48, HBA 5, HBD 0, PSA 39.77, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCCN2CCC(O)CC2)c1
InChIKey: CQEKVDIALJJBIO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 485.59, ALogP 5.32, HBA 6, HBD 3, PSA 91.65, QED 0.31
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(Cl)cc3)ccc2o1
InChIKey: BHBWQYGVCUHXCM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.99, ALogP 7.14, HBA 6, HBD 2, PSA 112.74, QED 0.21
Compound (SMILES): O=C(Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1ccccc1-n1cncn1
InChIKey: GIBOAEAFTLZOFC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 499.91, ALogP 3.01, HBA 7, HBD 2, PSA 111.67, QED 0.27
Compound (SMILES): N#Cc1ccc(N)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
InChIKey: QCSOAJSZWJKBMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.79, ALogP 0.26, HBA 8, HBD 2, PSA 149.45, QED 0.47
Compound (SMILES): Cc1ccccc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: DZVRKNJKIAQOFU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.53, ALogP 5.57, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)nc(SCc1cc([N+](=O)[O-])ccc1OC)n2C(C)C
InChIKey: LPLAMOIJQWFSEP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.5, ALogP 4.58, HBA 7, HBD 2, PSA 111.32, QED 0.32
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: QUTYSRGNWJBZBW-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 470.36, ALogP 3.59, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(noc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: LQNXSVUCRBBYHQ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.32, ALogP 2.82, HBA 4, HBD 1, PSA 72.36, QED 0.82
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2F)cc1
InChIKey: MTCWKLMXBNAKHF-UXBLZVDNSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.42, ALogP 4.78, HBA 5, HBD 2, PSA 116.22, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(F)cc4)cc3)nc2c1
InChIKey: UXOVCHYZOIAPGD-UUILKARUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.41, ALogP 4.91, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)O)ccc4o3)c(Cl)c2)c1
InChIKey: AIMXJXCYGDQLLD-UXBLZVDNSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.89, ALogP 5.44, HBA 5, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4cccc(Cl)c4F)c(F)c3)nc2c1
InChIKey: JVUXTSUDSGXBII-RMKNXTFCSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.84, ALogP 5.71, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21
InChIKey: OQUMCAVRSPBTOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 2.84 nM (pChEMBL 8.550000190734863)
Descriptors: MW 472.61, ALogP 6.33, HBA 6, HBD 2, PSA 57.86, QED 0.3
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIKey: MKWZMWRFPPUXEB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 455.56, ALogP 5.36, HBA 5, HBD 2, PSA 71.42, QED 0.38
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(F)c2)cc1C(N)=O
InChIKey: VCCYPLIBDGRMRB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 303.32, ALogP 1.88, HBA 3, HBD 3, PSA 98.21, QED 0.74
Compound (SMILES): COC(=O)CNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: JDERGZWWHCGMHD-NOSKHEOHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentolamine
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 411.5, ALogP 1.76, HBA 5, HBD 3, PSA 94.66, QED 0.67
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2nc3cccc(C)n3c2n1
InChIKey: OKNUWYISANFWFF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 496.59, ALogP 2.68, HBA 9, HBD 1, PSA 113.16, QED 0.43
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1cccc(C#N)c1
InChIKey: IIHFOQZSZDWGAY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK293 cells using [125I]CXCL10 as radioligand
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 515.7, ALogP 5.85, HBA 6, HBD 0, PSA 82.23, QED 0.25
Compound (SMILES): O=C(O)CCCNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ILZUPWALMALDJM-ZMTQNQTKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentolamine
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.53, ALogP 2.46, HBA 4, HBD 4, PSA 105.66, QED 0.55
Compound (SMILES): O=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCCC1
InChIKey: CWUHIYYMNAHRIH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 412.94, ALogP 5.67, HBA 4, HBD 0, PSA 42.43, QED 0.54
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-RFUYNDQBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(Cl)cc3Cl)o2)cs1
InChIKey: GVXGIHUCGUZTKI-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.21, ALogP 5, HBA 4, HBD 1, PSA 63.33, QED 0.72
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)N(C)C)c21
InChIKey: HINXXCUVSUVNTD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 542.66, ALogP 5.28, HBA 8, HBD 2, PSA 131.63, QED 0.21
Compound (SMILES): Cc1[nH]nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: ZYRUBMCAAIDPFJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.37, ALogP 1.84, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: CLXKYXAYHMUEJC-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 475.57, ALogP 6.3, HBA 2, HBD 2, PSA 70.18, QED 0.21
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: WTERGPOYKAATRS-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.46, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)cc1F
InChIKey: LBSLKIUXRJBSHP-VZUCSPMQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 446.43, ALogP 4.92, HBA 5, HBD 2, PSA 101.66, QED 0.39
Compound (SMILES): O=C(Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-])NCc1cc(Cl)ccc1-n1cncn1
InChIKey: VOOQHTCWTCQPDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 499.91, ALogP 3.01, HBA 7, HBD 2, PSA 111.67, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCC(F)(F)C2)c1
InChIKey: XXDKQAYEZVIZPB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.52, ALogP 5.81, HBA 5, HBD 2, PSA 71.42, QED 0.35
Compound (SMILES): COc1cc2ccnc3c2c(c1OC)C(Br)OC3=O
InChIKey: MTDLYFVQDDTTLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 324.13, ALogP 2.82, HBA 5, HBD 0, PSA 57.65, QED 0.63
Compound (SMILES): COc1cccc(CN2CCCCCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: UNPJHTCCHUDIIF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 457.04, ALogP 6.82, HBA 5, HBD 0, PSA 34.59, QED 0.39
Compound (SMILES): CN(C)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c32)cc1
InChIKey: CSBJJFAQPJISOU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 416.55, ALogP 5.7, HBA 5, HBD 1, PSA 37.63, QED 0.39
Compound (SMILES): O=C(Nc1ccc2cnn(CCN3CCCC3)c2c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: RJVGRCGIEZTCEH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 4509 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.6, ALogP 3.92, HBA 5, HBD 2, PSA 65.43, QED 0.58
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccn3)c2)cc1C(N)=O
InChIKey: OBMAFOVCJHLSJS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.44, ALogP 2.38, HBA 5, HBD 4, PSA 140.2, QED 0.49
Compound (SMILES): CSC(=N)NCC[C@H](C)[C@H](N)C(=O)OC(C)(C)C
InChIKey: IAGGWXWPUDULOO-IUCAKERBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory concentration against human neuronal nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 275.42, ALogP 1.57, HBA 5, HBD 3, PSA 88.2, QED 0.4
Compound (SMILES): COc1cccc(C(=O)N2CCCCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: KZFZRADAUORUKN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 457, ALogP 6.07, HBA 5, HBD 0, PSA 51.66, QED 0.45
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-WTANOLMUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4)c(F)c3)nc2c1
InChIKey: SUSKICAHUPULPO-YRNVUSSQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.41, ALogP 4.91, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(Br)cc4)cc3)nc2c1
InChIKey: RNACWRJVLZGSHH-UUILKARUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.31, ALogP 5.54, HBA 4, HBD 2, PSA 92.43, QED 0.36
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1ncccc1-n1cncn1
InChIKey: DHBYGFRNDIPTSM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 491.46, ALogP 1.63, HBA 9, HBD 2, PSA 148.35, QED 0.27
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C1CC1
InChIKey: WYXGSNRDBGGMJJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 469.57, ALogP 5.5, HBA 7, HBD 2, PSA 111.32, QED 0.27
Compound (SMILES): N[C@@H](CC(=O)N1CCCc2n[nH]c(C(F)(F)F)c21)Cc1cc(F)ccc1F
InChIKey: BTGOECKMNYMNRJ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 388.34, ALogP 2.95, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(C(F)(F)C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: VLKUCSKVQBSYBF-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.35, ALogP 3.19, HBA 3, HBD 2, PSA 75.01, QED 0.7
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: XGKMQXPFXMMKBL-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.6, ALogP 6.55, HBA 2, HBD 2, PSA 70.18, QED 0.2
Compound (SMILES): CC(C)Oc1cc(OCCC2CCOCC2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: WGDILVRMPCWOJS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.49, ALogP 4.01, HBA 6, HBD 2, PSA 106.98, QED 0.62
Compound (SMILES): O=C(c1cccc(O)c1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1
InChIKey: OEOCKPYECPGJLS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.91, ALogP 4.98, HBA 5, HBD 1, PSA 62.66, QED 0.64
Compound (SMILES): O=C1CCN1c1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: DAPJKUQVQBYJJK-IAKTWSEQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 2458 nM (pChEMBL 5.610000133514404)
Descriptors: MW 505.37, ALogP 6.15, HBA 5, HBD 0, PSA 56.84, QED 0.31
Compound (SMILES): NC(=O)C1CCN(CCn2ncc3cc(NC(=O)Nc4ccc(Oc5ccccc5)cc4)ccc32)CC1
InChIKey: KIOITPZEEHNURK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.59, ALogP 4.67, HBA 6, HBD 3, PSA 114.51, QED 0.33
Compound (SMILES): CC(C)(C)Oc1cccc(C(=O)N2CCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: UBCAOHALVUOMMC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 471.02, ALogP 6.46, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21
InChIKey: HZGJIOSMWNHYMM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.58, ALogP 5.47, HBA 6, HBD 1, PSA 46.86, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(cnn2CCN2CCCC2)c1)NC1CCN(Cc2ccccc2)CC1
InChIKey: OGOPSZFRZRFQJT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.6, ALogP 3.92, HBA 5, HBD 2, PSA 65.43, QED 0.58
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)oc2ccccc2c1=O
InChIKey: TULLSKYHOBEHBK-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.54, ALogP 3.37, HBA 5, HBD 2, PSA 105.48, QED 0.36
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCc2ccccc2)oc2cc3c(cc2c1=O)OCCO3
InChIKey: YQCFZTKJMRNCQL-QHCPKHFHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 540.57, ALogP 3.14, HBA 7, HBD 2, PSA 123.94, QED 0.31
Compound (SMILES): O=S(=O)(Nc1nc(-c2ccc(-c3ccccc3)cc2)co1)c1ccccc1
InChIKey: VGMAXBHEEZUHPB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.44, ALogP 4.81, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)C(N)CCN)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: MFDVHDDOBORVAZ-MRTIRGLESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 1593.3
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: HXKUDYZHEQEGSP-NNLKNWROSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1604.27
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)C2CCNC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: NROXIBCRGGLLQS-MRTIRGLESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1618.31
Compound (SMILES): O=c1n(-c2ccc(Oc3ccccc3)cc2)ccn1-c1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: KJCQYSICJWKIHX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 465.56, ALogP 4.87, HBA 7, HBD 0, PSA 57.22, QED 0.34
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(Cl)cc4Cl)cc3F)nc2c1
InChIKey: XFZQOIZBAGYHBT-FPYGCLRLSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.3, ALogP 6.22, HBA 4, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): CCOc1ccccc1-c1nc(O)c2nc3cccc(CN4CCN(C)CC4)n3c2n1
InChIKey: VSPYKVYRKPIICK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.5, ALogP 2.8, HBA 8, HBD 1, PSA 79.02, QED 0.53
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3Cl)o2)cs1
InChIKey: ZFRKCDNPLQVFFB-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.34, ALogP 6.26, HBA 5, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4cccc(Br)c4)cc3)nc2c1
InChIKey: STBCOJUODLJTPX-VZUCSPMQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.31, ALogP 5.54, HBA 4, HBD 2, PSA 92.43, QED 0.36
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NC)c21
InChIKey: GYUAKSVCROPFGA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 528.64, ALogP 4.94, HBA 8, HBD 3, PSA 140.42, QED 0.2
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NC(C)(C)C)c21
InChIKey: HTPUJIOTUIKCBV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 570.72, ALogP 6.1, HBA 8, HBD 3, PSA 140.42, QED 0.16
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccccc3)c21
InChIKey: PNRGOLOYMDDKGU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 604.73, ALogP 6.51, HBA 8, HBD 3, PSA 140.42, QED 0.1
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nc3cc(NC(=O)C4CC4)ccc3n2C(C)C)c1
InChIKey: RSPJUKIWOFTKJB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.56, ALogP 5.05, HBA 7, HBD 1, PSA 82.45, QED 0.38
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: DGVKFHCGTRSOLE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.58, ALogP 5.58, HBA 7, HBD 2, PSA 111.32, QED 0.25
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCCN(C)Cc3ccccc3)c21
InChIKey: PRAQAUWIAVHVTJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 675.86, ALogP 6.83, HBA 9, HBD 3, PSA 143.66, QED 0.05
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C(F)(F)F)sc2C1)Cc1cc(F)ccc1F
InChIKey: ZWPWEEACRDLJJC-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 405.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(n[nH]c2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: KVRMYQSOYRIRJG-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): COc1cc2ccnc3c2c(c1OC)COC3=O
InChIKey: WGVAFMNZAGFMCK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 245.23, ALogP 1.92, HBA 5, HBD 0, PSA 57.65, QED 0.76
Compound (SMILES): Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCC4)cc3)c21
InChIKey: LKZIQCSSMREXPX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.58, ALogP 5.94, HBA 6, HBD 2, PSA 57.86, QED 0.33
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIKey: ROOVNYRKZOPXAU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK293 cells using [125I]CXCL10 as radioligand
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 504.72, ALogP 6.29, HBA 5, HBD 0, PSA 58.44, QED 0.24
Compound (SMILES): NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(=O)c2ccccc2o1
InChIKey: MBYZTIZOYMTNOR-AWEZNQCLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 364.36, ALogP 1.19, HBA 5, HBD 2, PSA 119.47, QED 0.64
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(O)cc1
InChIKey: IKPQMICFOOPDAA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK293 cells using [125I]CXCL10 as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.69, ALogP 5.68, HBA 6, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): COC(=O)Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(C)co1
InChIKey: CEWLEYNEAOYEKV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.78, ALogP 2.15, HBA 6, HBD 1, PSA 98.5, QED 0.83
Compound (SMILES): CC(=O)N(C)c1ccc(S(=O)(=O)Nc2nc(C)c(C)o2)cc1
InChIKey: MNVKGQJDZLWNGW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 2.07, HBA 5, HBD 1, PSA 92.51, QED 0.93
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(NC(=O)C(F)(F)F)c2)cc1C(N)=O
InChIKey: HNNQEIJIRUIVKB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 396.35, ALogP 2.24, HBA 4, HBD 4, PSA 127.31, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCc2noc(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: BNDMRIWJLYREJU-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.32, ALogP 2.82, HBA 4, HBD 1, PSA 72.36, QED 0.82
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(-c3ccc(F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: KKNZZTXSARZPFZ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431.48, ALogP 4.07, HBA 4, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)c(F)c3)nc2c1
InChIKey: NWELGKUGKLYTSH-ONNFQVAWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.85, ALogP 5.57, HBA 4, HBD 2, PSA 92.43, QED 0.37
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)c1
InChIKey: VARICTNIXYFAKX-XYOKQWHBSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.44, ALogP 4.78, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3Cl)o2)cs1
InChIKey: XTLGQPKKJVNXGW-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 507.78, ALogP 6.91, HBA 5, HBD 2, PSA 92.43, QED 0.3
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(O)NCc1ccccc1CN
InChIKey: AXTZANKODNWRAR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 454.48, ALogP 1.9, HBA 7, HBD 4, PSA 133.93, QED 0.21
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCN)c21
InChIKey: BPVKPCFMTJPXLE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 557.68, ALogP 4.26, HBA 9, HBD 4, PSA 166.44, QED 0.15
Compound (SMILES): N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(O)NCc1cccc(Cl)c1
InChIKey: KBXGJBLWTXGQNL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 459.88, ALogP 3.09, HBA 6, HBD 3, PSA 107.91, QED 0.26
Compound (SMILES): COc1ccc(C#N)cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: KCKPYDCXLJEDPW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.54, ALogP 5.14, HBA 6, HBD 1, PSA 79.94, QED 0.54
Compound (SMILES): CCCCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: MDBYQMPXQKAGFN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 499.64, ALogP 6.36, HBA 7, HBD 2, PSA 111.32, QED 0.15
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)cc3Cl)o2)cs1
InChIKey: IIFRGJWMWZUWTR-XCVCLJGOSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 543.83, ALogP 6.77, HBA 5, HBD 2, PSA 92.43, QED 0.25
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: SFMGNVHKSNUSEE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 413.86, ALogP 4.21, HBA 6, HBD 0, PSA 77.69, QED 0.6
Compound (SMILES): Cc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: MHHXJUJWDGPAEH-KEWLPNKHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 450.33, ALogP 6.72, HBA 4, HBD 0, PSA 36.53, QED 0.34
Compound (SMILES): O=C(NCc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIKey: SHSVOLDXXBHQPQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 455.56, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCNC2CCCC2)c1
InChIKey: JGSWRBZQDGUIET-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 455.56, ALogP 6, HBA 5, HBD 3, PSA 80.21, QED 0.3
Compound (SMILES): Cc1ccccc1C#Cc1cc(C(N)=O)c(NC(N)=O)s1
InChIKey: XDSCRUSYFUOSQF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 299.36, ALogP 2.05, HBA 3, HBD 3, PSA 98.21, QED 0.74
Compound (SMILES): COc1cccc(C(=O)N2CCCCCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: ODSOFPPXRTXRRR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 471.02, ALogP 6.46, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): COC(=O)NCCC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIKey: SBYYFZLSQVOESG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.46, ALogP 1.42, HBA 6, HBD 5, PSA 165.64, QED 0.44
Compound (SMILES): CC[C@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1CC
InChIKey: IYDIHSIXQJYISI-VSKRKVRLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 382.48, ALogP 5.05, HBA 4, HBD 0, PSA 36.28, QED 0.75
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@]21OC[C@@H](c2ccccc2)O1
InChIKey: XNIUAXSBXHRMHT-CCDWMCETSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 402.47, ALogP 5.24, HBA 4, HBD 0, PSA 36.28, QED 0.59
Compound (SMILES): CCOc1cccc(-n2c(=O)n(C)c3ccc(C(O)(c4ccc(Cl)cc4)c4cncn4C)cc32)c1
InChIKey: RNOCAMVNXBLKEZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine geranylgeranyl transferase type I
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 488.98, ALogP 4.4, HBA 7, HBD 1, PSA 74.21, QED 0.38
Compound (SMILES): C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C
InChIKey: SYFXMNUNONLQRA-PZPWOCDFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 368.45, ALogP 4.66, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): CS(=O)(=O)O.N=C(N)NC(=O)c1cc2c(-c3ccc(F)c(Cl)c3)cccc2s1
InChIKey: MDFOUBOXXTXZKK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory concentration against human sodium/hydrogen exchanger (NHE-1) in PS120 variant cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.8, ALogP 3.98, HBA 3, HBD 3, PSA 78.97, QED 0.48
Compound (SMILES): CCCCCCCCc1csc(CCc2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4ccccc4)cc3)cc2)n1
InChIKey: DBFJLILKGHGCCW-UMSFTDKQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 619.9, ALogP 7.5, HBA 6, HBD 3, PSA 91.32, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(CCc2nc(Cc3ccc4ccccc4c3)cs2)cc1
InChIKey: JJGWWEDESAXGQO-QNGWXLTQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 647.87, ALogP 7.34, HBA 6, HBD 3, PSA 91.32, QED 0.11
Compound (SMILES): CC/C=C/CC/C=C/c1csc(Cc2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4ccccc4)cc3)cc2)n1
InChIKey: JRTHOLUXAWUFPQ-KIVUXADTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 601.84, ALogP 7.16, HBA 6, HBD 3, PSA 91.32, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(CCC3CCCC3)cs2)cc1
InChIKey: RSMZYDHCSCEXJF-YTTGMZPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 589.83, ALogP 6.52, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3ccc4ccccc4c3)cs2)cc1
InChIKey: DVGGLOFQUXYFOW-DHUJRADRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 619.81, ALogP 7.22, HBA 6, HBD 3, PSA 91.32, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3cc4ccccc4s3)cs2)cc1
InChIKey: JZQBCQRICLXOOE-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 625.84, ALogP 7.28, HBA 7, HBD 3, PSA 91.32, QED 0.12
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3cnc4ccccc4c3)cs2)cc1
InChIKey: WOMSAMQUKONRNK-UMSFTDKQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 620.8, ALogP 6.62, HBA 7, HBD 3, PSA 104.21, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3ccc4ncccc4c3)cs2)cc1
InChIKey: OWXSDNDBFWRRJR-UMSFTDKQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 620.8, ALogP 6.62, HBA 7, HBD 3, PSA 104.21, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(Cc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: UQRSDLGGRUPJME-HKBQPEDESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Effective concentration to stimulate cAMP production in chinese hamster ovary cells expressing cloned human beta-3-adrenergic receptor
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 587.74, ALogP 6.21, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCC1
InChIKey: SMZGEEUBHKHSFJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.92, ALogP 5.28, HBA 4, HBD 0, PSA 42.43, QED 0.59
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2nc3cccc(CC)n3c2n1
InChIKey: DXQDQBBOYMGQKB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 496.59, ALogP 2.55, HBA 9, HBD 1, PSA 113.16, QED 0.43
Compound (SMILES): C[C@@H]1C[C@@H](C)OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIKey: AMCBONFIXAFCBY-PZPWOCDFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 368.45, ALogP 4.66, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]21OC[C@@H](c2ccccc2)O1
InChIKey: XNIUAXSBXHRMHT-SDHOMARFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha isoform 
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.47, ALogP 5.24, HBA 4, HBD 0, PSA 36.28, QED 0.59