lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=c1c(Nc2ccccc2)c(Nc2ccc(Cl)c(S(=O)(=O)N3CCC(N4CCCCC4)CC3)c2O)c1=O
InChIKey: SXRDGUMWNLYXMZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 545.06, ALogP 3.77, HBA 8, HBD 3, PSA 119.05, QED 0.3
Compound (SMILES): Cl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: NTMBNTAWSSELPH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 455.99, ALogP 4.08, HBA 4, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): Cl.O=C(C1CC1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: HRQFLVPRFGMKJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 385.51, ALogP 2.53, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): Cl.N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: PJJQGSLLJOVYBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN1)Cc1cc(F)c(F)cc1F
InChIKey: RIBUOQQURVUHGT-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 287.29, ALogP 1.1, HBA 3, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCN1C(=O)Nc1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: PDGFEALOWASUPD-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 406.41, ALogP 3.05, HBA 3, HBD 2, PSA 78.67, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1.Cl
InChIKey: DJHNFIUVZDSFKN-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.48, ALogP 2.51, HBA 4, HBD 1, PSA 83.71, QED 0.7
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccc(C(=O)NCCN4CCCCC4)cc3C2=O)cc1.Cl
InChIKey: ZPIMKSGYBQMBOD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.5, ALogP 3.01, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cl.O=C(NCCCN1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O
InChIKey: IRQGSYFZGSFNIP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 425.92, ALogP 3.35, HBA 4, HBD 1, PSA 69.72, QED 0.55
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3=O)cc2)CC1.Cl
InChIKey: UUVMYIPSOIHEGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)OC)C(C)C)ccc1OC.Cl
InChIKey: IQCHUSYZGUIZKW-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.7, ALogP 3.1, HBA 8, HBD 3, PSA 129.34, QED 0.19
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCS(C)(=O)=O)c1)C(C)C.Cl
InChIKey: IOMKUILZWFXLOX-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 500.7, ALogP 2.91, HBA 7, HBD 3, PSA 127.95, QED 0.3
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCc2ccncc2)c1)C(C)C.Cl
InChIKey: BYUKSIIJQSYDAH-RYFZIWJZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 525.78, ALogP 5.79, HBA 5, HBD 3, PSA 97.47, QED 0.26
Compound (SMILES): CNC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: DUQJZABPSGFIAE-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 565.8, ALogP 3.55, HBA 7, HBD 4, PSA 132.14, QED 0.19
Compound (SMILES): CNC(=O)CCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: IBRYNEICTSHNBG-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 551.77, ALogP 3.31, HBA 7, HBD 4, PSA 132.14, QED 0.18
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C.Cl
InChIKey: XBGRVXVRMBBHSO-UOOHXKBVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.7, ALogP 4.5, HBA 6, HBD 3, PSA 106.7, QED 0.29
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: ZXGICKLYJBIUPL-JPIABUGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.72, ALogP 2.66, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VGRCPNFOLVMKEU-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): Cl.c1ccc2c(c1)c1ccccc1n2CCCN1CCN(C2CCCCC2)CC1
InChIKey: UTAQAKXKVXHUNE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.56, ALogP 5.13, HBA 3, HBD 0, PSA 11.41, QED 0.61
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: QWERIYBRQRDOHB-LQHVCSEWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.8, ALogP 3.65, HBA 7, HBD 3, PSA 123.35, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: WZZDKHMHJBXEGY-QMYFOHRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 549.75, ALogP 3.06, HBA 7, HBD 4, PSA 132.14, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VZGGFDLVEISDJM-MROKUPSKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 593.85, ALogP 3.89, HBA 8, HBD 3, PSA 115.51, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)CN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: RDVXKRTVOWLXTJ-MROKUPSKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 593.85, ALogP 3.89, HBA 8, HBD 3, PSA 115.51, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: PTHRLKMXTUTDRY-JSEXCYGQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.69, ALogP 2.27, HBA 7, HBD 4, PSA 146.13, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: LABXUWGWRSKUQH-GONJHNKCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.72, ALogP 2.66, HBA 7, HBD 4, PSA 146.13, QED 0.22
Compound (SMILES): CC1(C)CCCN(CCCn2c3ccccc3c3ccccc32)C1.Cl
InChIKey: QVEKSJZDRXVPCY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.48, ALogP 5.31, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): CC[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)C(N)=O.Cl
InChIKey: ZMASIJMHDUTSBZ-LLXHTMMXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VBDBLNLJPDJVRP-VHIJBDTGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.71, ALogP 1.63, HBA 8, HBD 5, PSA 166.36, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: QFNRIHWUSXDIJV-JPIABUGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.21
Compound (SMILES): CNC(=O)CCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: WZHXRZSBQMXUBS-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.74, ALogP 2.92, HBA 7, HBD 4, PSA 132.14, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: WZZDKHMHJBXEGY-QLODFSLBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.75, ALogP 3.06, HBA 7, HBD 4, PSA 132.14, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: YQBNOHZTWLXQCD-ZLYCMTQRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 565.8, ALogP 3.11, HBA 8, HBD 3, PSA 115.51, QED 0.22
Compound (SMILES): Cl.NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VKDGNNYJFSHYKD-FYZOBXCZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2nn[nH]n2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: KVHXNGTXEPVYER-JPIABUGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.73, ALogP 2.54, HBA 9, HBD 4, PSA 157.5, QED 0.19
Compound (SMILES): Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC#N)C(C)C)ccc1OC.Cl
InChIKey: TYZLHSYLWCSTCW-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.67, ALogP 3.45, HBA 7, HBD 3, PSA 126.83, QED 0.27
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(N)=O)C(C)C)ccc1OC.Cl
InChIKey: XDDTZGCWCZBADK-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.66, ALogP 2.02, HBA 7, HBD 4, PSA 146.13, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(N)=O)C(C)C)ccc1OC.Cl
InChIKey: UQCVHHXSRWQKGS-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.69, ALogP 2.41, HBA 7, HBD 4, PSA 146.13, QED 0.21
Compound (SMILES): CNC(=O)CCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: RVLFDKRINKJMPX-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.72, ALogP 2.67, HBA 7, HBD 4, PSA 132.14, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)NCCOC)C(C)C)ccc1OC.Cl
InChIKey: TZCYSIZXXSPJPY-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.77, ALogP 2.69, HBA 8, HBD 4, PSA 141.37, QED 0.16
Compound (SMILES): C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21.Cl
InChIKey: KJWIQMYKCALYDM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of Dexamethasone from human glucocorticoid receptor by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCNC(C)=O)C(C)C)ccc1OC.Cl
InChIKey: VNROKAIFBCKRMY-VXTLKDJFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 509.69, ALogP 2.28, HBA 7, HBD 4, PSA 132.14, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: VJYBFNZTBLJHPF-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.76, ALogP 2.58, HBA 8, HBD 3, PSA 137.18, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCS(=O)(=O)C(C)(C)C)C(C)C)ccc1OC.Cl
InChIKey: QFIAIOJLMGZPPW-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.84, ALogP 3.75, HBA 8, HBD 3, PSA 137.18, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCS(=O)(=O)N(C)C)C(C)C)ccc1OC.Cl
InChIKey: MFGSCQIJBXNNCA-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.77, ALogP 2.04, HBA 8, HBD 3, PSA 140.42, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCc2ccccn2)C(C)C)ccc1OC.Cl
InChIKey: OSZNQSYIOJDNTQ-AJVBMILFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.72, ALogP 3.78, HBA 7, HBD 3, PSA 115.93, QED 0.25
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2c[nH]cn2)C(C)C)ccc1OC.Cl
InChIKey: CDVFDCQEKKWNMC-GTGZQSAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.73, ALogP 3.5, HBA 7, HBD 4, PSA 131.72, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2nnn[nH]2)C(C)C)ccc1OC.Cl
InChIKey: ISXICDFXFYYDHT-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.7, ALogP 2.29, HBA 9, HBD 4, PSA 157.5, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)OC)c1)C(C)C.Cl
InChIKey: BAGMVVQVKQYDRF-VOEIEMOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.73, ALogP 4.37, HBA 6, HBD 3, PSA 110.88, QED 0.24
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)OC)c1)C(C)C.Cl
InChIKey: OLYJYFUQDHFAFZ-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.65, ALogP 3.08, HBA 7, HBD 3, PSA 120.11, QED 0.25
Compound (SMILES): COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: JDIOPVWPNWOWJA-IEGYNWRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.82, ALogP 3.67, HBA 7, HBD 3, PSA 106.28, QED 0.22
Compound (SMILES): COc1cccc2c(CCCN3CCCC(C)(C)C3)cccc12.Cl
InChIKey: RCQQDOYAQZSSFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Oc1ccc2cccc(CCCN3CCN(C4CCCCC4)CC3)c2c1
InChIKey: OCLFVRYYRIHUNL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 5.48 nM (pChEMBL 8.260000228881836)
Descriptors: MW 352.52, ALogP 4.43, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: QTJLVOCSSKOCET-MROKUPSKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.82, ALogP 3.5, HBA 8, HBD 3, PSA 115.51, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C.Cl
InChIKey: CHVSTRRGRIHDQY-HIZAEGLSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.72, ALogP 3.68, HBA 5, HBD 4, PSA 127.67, QED 0.28
Compound (SMILES): COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BNCWHWNBMDRWPP-LQHVCSEWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.8, ALogP 3.85, HBA 6, HBD 4, PSA 136.9, QED 0.19
Compound (SMILES): COc1ccc2cccc(CCCN3CCCC(C)(C)C3)c2c1.Cl
InChIKey: JVDCAJUHSWQIBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1cccc2c(CCCN3CCN(C4CCCCC4)CC3)cccc12.Cl
InChIKey: ATHFDCBJNGMMFL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 366.55, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): COc1ccc2c(CCCN3CCN(C4CCCCC4)CC3)cccc2c1.Cl
InChIKey: IHVVAAZJXQXDQD-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 366.55, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): CC1(C)CCCN(CCCc2cccc3ccc(O)cc23)C1.Cl
InChIKey: MXRSEYBOOWTXLI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 297.44, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)NC)c1)C(C)C.Cl
InChIKey: SJEIUFYZTHMOFB-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 479.66, ALogP 2.66, HBA 6, HBD 4, PSA 122.91, QED 0.27
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCS(C)(=O)=O)c1)C(C)C.Cl
InChIKey: DURGRZMJOZWJIO-VOEIEMOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin at pH 7.2 after 1 hr by radioimmunoassay method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.78, ALogP 4.2, HBA 6, HBD 3, PSA 118.72, QED 0.29
Compound (SMILES): Cl.NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: RZNQLFINCJHZDT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 376.41, ALogP 3.55, HBA 5, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): Cl.O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1F)C2=O
InChIKey: DQFFRQNRIFPQNA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 14860 nM (pChEMBL 4.829999923706055)
Descriptors: MW 409.46, ALogP 2.84, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cl.O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(F)c1)C2=O
InChIKey: NPVVENIYZRRULB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 409.46, ALogP 2.84, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)C[C@H]3CCC[C@]34NC(=O)NC4=O)cc2)c2ccccc2n1.Cl
InChIKey: YNQLSMGBRFSMOH-TXOSOMQBSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 458.52, ALogP 3.83, HBA 5, HBD 3, PSA 109.42, QED 0.49
Compound (SMILES): Cl.O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIKey: GIIOUHZRAWTKBO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.46, ALogP 2.84, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): Cl.O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O
InChIKey: JUGLWEYUMRNKKU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 425.92, ALogP 3.35, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): Cc1ccc(C(SCCCN2CCC[C@@H](C(=O)O)C2)c2ccc(C)cc2)cc1.Cl
InChIKey: UPUBDHGVUMXDRX-VZYDHVRKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in D8 cells
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.58, ALogP 5.31, HBA 3, HBD 1, PSA 40.54, QED 0.61
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)[S+]([O-])CCN2CCC[C@@H](C(=O)O)C2)cc1.Cl
InChIKey: OGNLEZMWRLFYHX-WALZJQOOSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of [3H]GABA uptake at mouse GAT1 expressed in D8 cells
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 399.56, ALogP 3.94, HBA 3, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): COC(=O)c1cc2c(N)c(C(=O)c3ccc(C)cc3)sc2[nH]c1=O.Cl
InChIKey: JSFNYSYPHCHAHB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.38, ALogP 2.5, HBA 6, HBD 2, PSA 102.25, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)c1sc2[nH]c(=O)c(C(=O)O)cc2c1N.Cl
InChIKey: SZCQSIGUYDJJKZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 328.35, ALogP 2.41, HBA 5, HBD 3, PSA 113.25, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)cc1.Cl
InChIKey: YIKMIVCFUADZMA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.43, ALogP 3.4, HBA 5, HBD 3, PSA 113.25, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)c1sc2[nH]c(=O)c(C(=O)O)cc2c1N.Cl
InChIKey: VSFPKSURQQJCPQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.35, ALogP 2.11, HBA 6, HBD 3, PSA 122.48, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)c1sc2[nH]c(=O)c(C(=O)O)cc2c1N.Cl
InChIKey: WDGPZGSRONVWEG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.33, ALogP 2.1, HBA 5, HBD 3, PSA 113.25, QED 0.73
Compound (SMILES): Br.NCc1nc(-c2ccc3[nH]c4c5c(c6c(c4c3c2)C(=O)NC6=O)CCC5)cs1
InChIKey: VTBYZIIXTIIPTO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 in U251MG cells by CometAssay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 388.45, ALogP 3.28, HBA 5, HBD 3, PSA 100.87, QED 0.46
Compound (SMILES): Cl.Nc1c(C(=O)c2ccccc2C(F)(F)F)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: GCJSECHYSUMZSU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.32, ALogP 3.12, HBA 5, HBD 3, PSA 113.25, QED 0.6
Compound (SMILES): Cl.Nc1c(C(=O)c2ccc(Cl)cc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: NDABONRLMGDMKK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.77, ALogP 2.75, HBA 5, HBD 3, PSA 113.25, QED 0.63
Compound (SMILES): Cl.Nc1c(C(=O)c2cccc3ccccc23)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: XRZWWQUSUIPSJT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.38, ALogP 3.25, HBA 5, HBD 3, PSA 113.25, QED 0.48
Compound (SMILES): Cl.Nc1c(C(=O)C2CCCCC2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: PFJKNHVMEPUTQM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 320.37, ALogP 2.63, HBA 5, HBD 3, PSA 113.25, QED 0.75
Compound (SMILES): Cl.Nc1c(C(=O)N2CCCCC2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: HBBHGWBTKYZALA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.36, ALogP 1.5, HBA 5, HBD 3, PSA 116.49, QED 0.77
Compound (SMILES): Cl.Nc1c(C(=O)c2ccncc2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: FUNVRFDRPXWFEP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 315.31, ALogP 1.5, HBA 6, HBD 3, PSA 126.14, QED 0.63
Compound (SMILES): Cl.Nc1c(C(=O)c2cccs2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: BEKADPQJWMKMBH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09936
Assay: Inhibition of UCHL1
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 2.16, HBA 6, HBD 3, PSA 113.25, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-VJDCAHTMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O.Cl
InChIKey: UASGCLLNPWSECF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 437.52, ALogP 3.62, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O.Cl
InChIKey: AWNLTWUZIDMIRB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.97, ALogP 4.13, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): COc1ccc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2c1.Cl
InChIKey: SZVYQDVXHONCIE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B by [3H]cGMP scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 2.23, HBA 7, HBD 1, PSA 94.8, QED 0.56
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O.Cl
InChIKey: QYQNYHQDQGLRDH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 453.97, ALogP 4.13, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): Cc1ccccc1CN1C(=O)c2ccc(C(=O)NCCCN3CCCCC3C)cc2C1=O.Cl
InChIKey: FAWAPYXYRUDZPX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.55, ALogP 3.79, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: BZGIIOKMFOWBDH-NWKBEHDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat recombinant mu opioid receptor expressed in C6 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCCC4C)cc3C2=O)cc1.Cl
InChIKey: TYLCFQWURNEOSA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 433.55, ALogP 3.79, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): Cl.O=C(NCCN1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: GIBQQHVTLAJBLW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 22780 nM (pChEMBL 4.639999866485596)
Descriptors: MW 391.47, ALogP 2.7, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): Cc1cccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCCC4C)cc3C2=O)c1.Cl
InChIKey: UIESCSLCGTUTDL-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 expressed in HEK293 cells co-expressing alpha1G subunit and Kir2.1 potassium channel by patch-clamp assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 433.55, ALogP 3.79, HBA 4, HBD 1, PSA 69.72, QED 0.53
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2n1.Cl
InChIKey: NVEDFWMFTACQOB-FBKJCGKMSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [125I] labeled ligand from human P2Y12 receptor in human platelets
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.57, ALogP 1.97, HBA 10, HBD 4, PSA 129.21, QED 0.3
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-KXNXZCPBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cc1ccn(NCCc2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: GPNYTCMCOURFRN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 417.51, ALogP 2.09, HBA 5, HBD 4, PSA 113, QED 0.32
Compound (SMILES): Cc1ccc(C)c(CCNn2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1.Cl
InChIKey: JYZZWFJZUICDDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 445.57, ALogP 2.7, HBA 5, HBD 4, PSA 113, QED 0.3
Compound (SMILES): COc1cc(Cl)ccc1S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O.Cl
InChIKey: ZCOCKDVPZJHMNI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 518, ALogP 1.89, HBA 7, HBD 4, PSA 156.37, QED 0.25
Compound (SMILES): Cc1ccn(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: NUEJKIPBVUOKLQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 522.41, ALogP 2.54, HBA 6, HBD 4, PSA 147.14, QED 0.27
Compound (SMILES): COc1cccc(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)c1.Cl
InChIKey: HNEBRYYIRLPSDP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 483.55, ALogP 1.24, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): COc1cc(C)ccc1S(=O)(=O)Nn1ccc(C)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O.Cl
InChIKey: WTUUGXQKRGCEPG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 497.58, ALogP 1.55, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): CC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: RXKJSZVEJJOWGQ-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-CSUQSBBVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GESRRLSITZLOAD-NWGPWHLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccc(C(=N)N)cc3)c2=O)cc1.Cl
InChIKey: XLCZJYBFFDCTIE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 483.55, ALogP 1.24, HBA 7, HBD 4, PSA 156.37, QED 0.26
Compound (SMILES): Cc1ccn(NCS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: SDIYJIUDUPZYGC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1919 nM (pChEMBL 5.71999979019165)
Descriptors: MW 467.55, ALogP 1.27, HBA 7, HBD 4, PSA 147.14, QED 0.28
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-UAQRUVFQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F
InChIKey: KSNXZZQZUKGOEL-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 633.44, ALogP 5.84, HBA 5, HBD 1, PSA 77.04, QED 0.27
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-WSCVZUBPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): Cl.O=C(Nc1cccnc1)Oc1ccc(OCc2nc3ccccc3s2)cc1C1(c2ccccc2)CC2CCC1C2
InChIKey: QBKLBRMXGRPCIP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691831 from FLAP
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 547.68, ALogP 7.99, HBA 6, HBD 1, PSA 73.34, QED 0.22
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-GHXDPTCOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): CC1(C)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2nnc(C(F)(F)F)n21.Cl
InChIKey: XACMNTAHNROASM-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-KXNXZCPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: ZQLLFYQKYNSZTJ-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 498.43, ALogP 3.2, HBA 6, HBD 1, PSA 89.93, QED 0.42
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.Cl
InChIKey: NUGCYIIZTZNQHT-IKGOIYPNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of pig TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.48, ALogP 3.53, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: NSNXYLYKGIWDIN-IXCAENJASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.42, ALogP 2.04, HBA 6, HBD 1, PSA 97.35, QED 0.49
Compound (SMILES): Cc1ccn(NS(=O)(=O)c2ccccc2)c(=O)c1CC(=O)NCc1ccc(C(=N)N)cc1.Cl
InChIKey: PNLGSBZHQXSIJI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 453.52, ALogP 1.23, HBA 6, HBD 4, PSA 147.14, QED 0.3
Compound (SMILES): Cc1ccc(F)cc1C/C=N/n1ccc(C)c(CC(=O)NCc2ccc(N)nc2)c1=O.Cl
InChIKey: RZNPOPUOQDEZLS-HEMFYBCTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 3091 nM (pChEMBL 5.510000228881836)
Descriptors: MW 421.48, ALogP 2.52, HBA 6, HBD 2, PSA 102.37, QED 0.57