lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: WSKHBZRJCGPPOH-RKNQSKIKSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of biotinylated VEGF165 binding to human recombinant VEGFR1 domain 1 to 3 by competitive binding assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 954, ALogP -2.53, HBA 13, HBD 13, PSA 390.95, QED 0.1
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(=O)[nH]cnc2c1
InChIKey: XPLSDWUVWHDTQN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 279.3, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(=O)[nH]ccc2c1
InChIKey: ZFTKMJDQCQPXDK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 278.31, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: MMNISCSOZSMAQS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP 1.75, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2[nH]nnc2c1
InChIKey: VFTBOGQLEFIPRO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 2.14, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc2c(=O)[nH]cnc12
InChIKey: HFIBQKCXZNHFOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2nc[nH]c(=O)c2c1
InChIKey: JEKBBTCQCKXGEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): NC1(C(=O)O)CCc2cc(N(CCCl)CCCl)ccc2C1
InChIKey: VSVFEHBWXVVJJD-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Inhibition of LAT1-mediated L-[14C]leucine uptake in Sprague-Dawley rat brain by duel-labeled liquid scintillation counting
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 331.24, ALogP 2.24, HBA 3, HBD 2, PSA 66.56, QED 0.78
Compound (SMILES): NC1(C(=O)O)Cc2ccccc2C1
InChIKey: UHQFXIWMAQOCAN-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Inhibition of LAT1-mediated L-[14C]leucine uptake in Sprague-Dawley rat brain by duel-labeled liquid scintillation counting
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 177.2, ALogP 0.57, HBA 2, HBD 2, PSA 63.32, QED 0.66
Compound (SMILES): NC1(C(=O)O)Cc2ccc(N(CCCl)CCCl)cc2C1
InChIKey: YOYUWLUUYLEOJW-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Inhibition of LAT1-mediated L-[14C]leucine uptake in Sprague-Dawley rat brain by duel-labeled liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.22, ALogP 1.85, HBA 3, HBD 2, PSA 66.56, QED 0.79
Compound (SMILES): NC1(C(=O)O)CC2CC1c1ccccc12
InChIKey: JUPLZXSOBSRGGE-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Inhibition of LAT1-mediated L-[14C]leucine uptake in Sprague-Dawley rat brain by duel-labeled liquid scintillation counting
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 203.24, ALogP 1.44, HBA 2, HBD 2, PSA 63.32, QED 0.73
Compound (SMILES): NC1(C(=O)O)CC2CC1c1cc(N(CCCl)CCCl)ccc12
InChIKey: YRQXMOLKTOHTOE-UHFFFAOYSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63016
Assay: Inhibition of LAT1-mediated L-[14C]leucine uptake in Sprague-Dawley rat brain by duel-labeled liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.25, ALogP 2.73, HBA 3, HBD 2, PSA 66.56, QED 0.78
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccccc1
InChIKey: PHPQEIFINWDHDD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.84, ALogP 3.12, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1cccc(Br)c1
InChIKey: AGTUUZMFMGDKFY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.73, ALogP 3.89, HBA 3, HBD 3, PSA 73.99, QED 0.57
Compound (SMILES): COc1cccc(C2CNCC2C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)c1
InChIKey: QGLWCJJKZQZWHR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.86, ALogP 3.13, HBA 4, HBD 3, PSA 83.22, QED 0.63
Compound (SMILES): Cc1cccc(C2CNCC2C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)c1
InChIKey: SVBMNLGNCADSMP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.86, ALogP 3.43, HBA 3, HBD 3, PSA 73.99, QED 0.65
Compound (SMILES): CCc1cccc(C2CNCC2C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)c1
InChIKey: QQUJDHMPKQOPAQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 395.89, ALogP 3.69, HBA 3, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(C)cc1
InChIKey: GEBXIWZNCWWKDS-CJFMBICVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 377.53, ALogP 5.71, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(Oc2ccccc2)cc1
InChIKey: KDECZHVDASQXAL-WVXBCFDCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 455.6, ALogP 7.2, HBA 3, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1coc2ccccc12
InChIKey: ZJBBWLNWMSXEGT-WXTAPIANSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 403.52, ALogP 6.15, HBA 3, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1c(-c2ccccc2)oc2ccccc12
InChIKey: SEHULWLUUOAXBH-JIYROHSKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.62, ALogP 7.82, HBA 3, HBD 0, PSA 42.68, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: OJSYHQJJZVGGBN-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cc(Cl)cc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: HQCZRLVYPNLNQN-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 516.9, ALogP 6.43, HBA 4, HBD 2, PSA 80.56, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: UINDZFWNNOYDTP-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: GRRCVJJBAWZRGZ-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human prostanoid EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by scintillation proximity assay
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 500.9, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): N.O=c1ccn([C@@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: JZMABACZHOBAHR-QJXOTMQHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.2, ALogP -2.17, HBA 9, HBD 6, PSA 208.61, QED 0.28
Compound (SMILES): CCc1nc(C)c2c(C#N)nc3ccc(OC)nc3n12
InChIKey: FNEMLGVCPFUZQV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 267.29, ALogP 2.03, HBA 6, HBD 0, PSA 76.1, QED 0.71
Compound (SMILES): COc1ccc2nc(C#N)c3c(C)nc(C4CCCCC4)n3c2n1
InChIKey: IDBPPELBLKXMMJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 321.38, ALogP 3.51, HBA 6, HBD 0, PSA 76.1, QED 0.72
Compound (SMILES): CCc1nc(C)c2c(NC(C)=O)nc3ccc(OC)nc3n12
InChIKey: WADHVLFGOYUTKI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 299.33, ALogP 2.12, HBA 6, HBD 1, PSA 81.41, QED 0.8
Compound (SMILES): CCCc1nc(C)c2c(NC(C)=O)nc3ccc(OC)nc3n12
InChIKey: ZZFTYHKMONNQIW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 313.36, ALogP 2.51, HBA 6, HBD 1, PSA 81.41, QED 0.8
Compound (SMILES): CCCc1nc(C)c2c(NC(=O)CC)nc3ccc(OC)nc3n12
InChIKey: BDPSOCPHGPMKJX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 327.39, ALogP 2.9, HBA 6, HBD 1, PSA 81.41, QED 0.78
Compound (SMILES): CCCc1nc(C)c2c(NC(=O)OC)nc3ccc(OC)nc3n12
InChIKey: VRMHBPGCWIKPIN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A expressed in baculovirus-SF21 cell system assessed as hydrolysis of [3H]cAMP after 1 hr by liquid scintillation counting
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.36, ALogP 2.73, HBA 7, HBD 1, PSA 90.64, QED 0.79
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: SBMQYDBFUGYFTK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 448.5, ALogP 1.99, HBA 6, HBD 5, PSA 153.7, QED 0.21
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(-c2cncnc2)cc1)NO
InChIKey: UTTBZVIOMLTFET-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 371.4, ALogP 1.65, HBA 6, HBD 4, PSA 133.31, QED 0.32
Compound (SMILES): Nc1cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc1Cl
InChIKey: IZCWUTNWQCXAHC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 342.78, ALogP 1.43, HBA 5, HBD 5, PSA 133.55, QED 0.22
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)NO
InChIKey: DEBSYXDRVTXVMW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.43, ALogP 1.7, HBA 7, HBD 4, PSA 153.91, QED 0.21
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)NO
InChIKey: GJKXLCSJSPBRCL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.45, ALogP 2.09, HBA 7, HBD 4, PSA 153.91, QED 0.21
Compound (SMILES): Cc1cc(OCCCN2C3CNCC32)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VSUUQRZGWLNIQQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.41, HBA 4, HBD 2, PSA 52.95, QED 0.51
Compound (SMILES): Cc1cc(OCCCN2CC3CCN(C)C3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: FGSBLNXBYOAEOJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 422.55, ALogP 4.39, HBA 4, HBD 1, PSA 44.39, QED 0.6
Compound (SMILES): Cc1cc(OCCCN2CC3CN(C)C3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: ZHACVDSMPRHWEQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 408.52, ALogP 4, HBA 4, HBD 1, PSA 44.39, QED 0.63
Compound (SMILES): Cc1cc(OCCCN2CC3C(C2)N3C)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: SDOQBCOFSSDBJV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.49, ALogP 3.75, HBA 4, HBD 1, PSA 44.16, QED 0.51
Compound (SMILES): CCCCc1sc2ccccc2c1-c1ccc(-c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2)cc1
InChIKey: ZXJZWEZPPFZNNL-WJOKGBTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.64, ALogP 8.78, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): O=C(c1ccccc1)c1oc2ccccc2c1-c1ccc(-c2ccc(O[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: HDCGGNUBUDAVCG-JGCGQSQUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 538.6, ALogP 8.07, HBA 4, HBD 1, PSA 76.74, QED 0.19
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(C(O)c4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: YQQYSUVYYHJQSV-GAWVXTGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.62, ALogP 7.92, HBA 4, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccc(F)cc4)sc4ccccc34)cc2)cc1
InChIKey: IMQBGSILNRDJIN-JGCGQSQUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 558.67, ALogP 9.04, HBA 3, HBD 1, PSA 46.53, QED 0.19
Compound (SMILES): COc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O[C@H](Cc4ccccc4)C(=O)O)cc3)cc2)cc1
InChIKey: RPKFDAKJPCPGAN-MGBGTMOVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 570.71, ALogP 8.91, HBA 4, HBD 1, PSA 55.76, QED 0.18
Compound (SMILES): C[C@@H](Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)C(=O)O
InChIKey: PUBMZUOBSIJWOM-HXUWFJFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 448.52, ALogP 7.21, HBA 3, HBD 1, PSA 59.67, QED 0.29
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCN2CCCC2)cc1
InChIKey: HOYGAXAMLMNITI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 332.53, ALogP 4.56, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCN2CCCCC2)cc1
InChIKey: SUYMMQMOZJGWJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 346.56, ALogP 4.95, HBA 3, HBD 0, PSA 15.71, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCCCN2CCN(C)CC2)cc1
InChIKey: DBQPVZOFHMFYNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 361.57, ALogP 3.72, HBA 4, HBD 0, PSA 18.95, QED 0.53
Compound (SMILES): CCN1CCN(CCCCCCOc2ccc(CN(CC)CC)cc2)CC1
InChIKey: XZPGIQUZCJGMEY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.6, ALogP 4.11, HBA 4, HBD 0, PSA 18.95, QED 0.48
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(CN(CC)CC)cc1
InChIKey: PNTWMBOXHYUHLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 15 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 334.55, ALogP 4.81, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): O=C(O)Cn1cc(C2NS(=O)(=O)c3ccccc32)c2ccccc21
InChIKey: ZWIUKYWJOORMTG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 342.38, ALogP 2.11, HBA 4, HBD 2, PSA 88.4, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)c(C1NS(=O)(=O)c3ccccc31)cn2CC(=O)O
InChIKey: QGPLSQCYVOVCMJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.4, ALogP 2.42, HBA 4, HBD 2, PSA 88.4, QED 0.75
Compound (SMILES): O=C(O)Cn1cc(C2NS(=O)(=O)c3ccccc32)c2cc(Cl)ccc21
InChIKey: LBQZVZRQCGSEKP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 376.82, ALogP 2.76, HBA 4, HBD 2, PSA 88.4, QED 0.74
Compound (SMILES): N#Cc1ccc2c(c1)c(C1NS(=O)(=O)c3ccccc31)cn2CC(=O)O
InChIKey: GFTCHJMXHPFNPV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.39, ALogP 1.98, HBA 5, HBD 2, PSA 112.19, QED 0.73
Compound (SMILES): Cc1c(C2NS(=O)(=O)c3ccccc32)c2ccccc2n1CC(=O)O
InChIKey: ZXPMFGVQZOZWQX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Binding affinity to human prostaglandin D2 receptor by cell based radioligand displacement assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.4, ALogP 2.42, HBA 4, HBD 2, PSA 88.4, QED 0.75
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)o1
InChIKey: BZUOLQNPHMFGPW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 335.45, ALogP 4.53, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cc(Br)no3)ccc2c1
InChIKey: RLDOROHJMZJOFY-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 386.29, ALogP 4.68, HBA 4, HBD 0, PSA 42.16, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3nccs3)ccc2c1
InChIKey: UHGSEJDZVOPSFT-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 323.46, ALogP 4.39, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C3=NCCS3)ccc2c1
InChIKey: CQOZCJAFTZEIHN-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.48, ALogP 3.76, HBA 4, HBD 0, PSA 28.49, QED 0.86
Compound (SMILES): Cc1nc(-c2cnccn2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: GPHSVVRXIKKAFP-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 415.57, ALogP 5.15, HBA 6, HBD 0, PSA 54.8, QED 0.45
Compound (SMILES): CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SGVUYXVVBNOJLA-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 4.39, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): N#Cc1ccc(Oc2ccc(F)cc2F)cc1C(F)(F)F
InChIKey: DZTBXKURUYOIDD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by PRB assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.2, ALogP 4.65, HBA 2, HBD 0, PSA 33.02, QED 0.76
Compound (SMILES): CC1(C)CN(Cc2ccccc2F)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SVKKMYXNPUJKLG-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by PRB assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: MFUPVAJJYYGPPT-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by PRB assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.48, ALogP 5.11, HBA 4, HBD 0, PSA 53.33, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc2nc[nH]c(=O)c12
InChIKey: VZJLGJUTUVJVMN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.1, HBA 3, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc2c(=O)[nH]ccc12
InChIKey: OFUWNXZEYQNQKD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2cc[nH]c(=O)c2c1
InChIKey: LNXXSDWYRUADKS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc2cc[nH]c(=O)c12
InChIKey: NIGVIUBQYPBNGT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.77
Compound (SMILES): O=C(Nc1ccc2c(=O)[nH]ccc2c1)OCc1ccccc1
InChIKey: OVOJELBHGONCPQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.31, ALogP 3.28, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2c(=O)[nH]ccc2c1
InChIKey: MKADTSPXNOSPOR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 293.33, ALogP 2.85, HBA 2, HBD 3, PSA 73.99, QED 0.69
Compound (SMILES): CC(C)c1cccc(C2CNCC2C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)c1
InChIKey: BNZWVFLAIKWMBC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 409.92, ALogP 4.25, HBA 3, HBD 3, PSA 73.99, QED 0.6
Compound (SMILES): CC(C)(C)c1cccc(C2CNCC2C(=O)Nc2cc3cc[nH]c(=O)c3cc2Cl)c1
InChIKey: HNAXCRUIEUANFZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.94, ALogP 4.42, HBA 3, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1cccc(OC(F)(F)F)c1
InChIKey: CTRQZHLDFMECBD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.83, ALogP 4.02, HBA 4, HBD 3, PSA 83.22, QED 0.56
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1cccc(C(F)(F)F)c1
InChIKey: YTLDKYRSLDUIMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by luciferase based ATP detection assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.83, ALogP 4.14, HBA 3, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cc2ccccc2s1
InChIKey: XDIAZCIMRJFATN-NIYFSFCBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 3.78 nM (pChEMBL 8.420000076293945)
Descriptors: MW 419.59, ALogP 6.62, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1csc2ccccc12
InChIKey: UXYNEKLEPXVKQZ-WXTAPIANSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 419.59, ALogP 6.62, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc2c1oc1ccccc12
InChIKey: HVBCFVQCRABOJE-PRAQEBQASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.58, ALogP 7.3, HBA 3, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1c[nH]c2ccccc12
InChIKey: BRYITMVYUBPGDS-WXTAPIANSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement [3H]Arg human recombinant Vasopressin V1a receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 402.54, ALogP 5.88, HBA 2, HBD 1, PSA 45.33, QED 0.59
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human prostanoid EP1 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: IFKQAJFRAOXFQO-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from human prostanoid FP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 1291 nM (pChEMBL 5.888999938964844)
Descriptors: MW 512.92, ALogP 6.48, HBA 3, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): CCN(CC)CC.O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I
InChIKey: BRVDASGBMDNJFO-OYUVGMAPSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 528.09, ALogP -1.9, HBA 9, HBD 6, PSA 208.61, QED 0.18
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QSIXIKNWMURNPT-BKZSBQMKSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 433.2, ALogP -2.52, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): CCN(CC)CC.CCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SDMBWEOBBCMGIF-RQDZQORCSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 447.23, ALogP -2.13, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): CC(C)(C)O/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.CCN(CC)CC
InChIKey: XLYQWPVJIOUUCF-VYFIMUGFSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.28, ALogP -1.35, HBA 11, HBD 6, PSA 222.36, QED 0.2
Compound (SMILES): O=C(NCC1CCNCC1)c1cc(Cl)ccc1-c1cccc(Cl)c1
InChIKey: YREQTOUHEARFMW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(NCC1CCNCC1)c1c(Cl)cccc1-c1cccc(Cl)c1
InChIKey: OHCVWYZKRLFLLK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)NCC2CCNCC2)c1-c1cccc(Cl)c1
InChIKey: LYSNTSJXNCMKPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NCC2CCNCC2)c(-c2cccc(Cl)c2)c1
InChIKey: MLFQIWUGDUKCJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1ccc(-c2cccc(Cl)c2)c(C(=O)NCC2CCNCC2)c1
InChIKey: DSGINTOJLRRGSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Cc1cccc(-c2cccc(Cl)c2)c1C(=O)NCC1CCNCC1
InChIKey: IWNZEQRVGLEZHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.04, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](O)C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: CIQOXZIOZUZYAP-QWHCGFSZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.41, ALogP -0.15, HBA 5, HBD 2, PSA 96.67, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VQKSCYBKUIDZEI-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.4, ALogP 0.83, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](O)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIIJSCTUDMLPOE-RWMBFGLXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP -0.2, HBA 5, HBD 2, PSA 96.67, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N1CC[C@H](O)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIIJSCTUDMLPOE-AVGNSLFASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP -0.2, HBA 5, HBD 2, PSA 96.67, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](F)C1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: SUZHUKDBNMKKTG-AGIUHOORSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.39, ALogP 0.78, HBA 4, HBD 1, PSA 76.44, QED 0.8
Compound (SMILES): CC(C)(CC(=O)N1CCC[C@H]1CO)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ORLJIXKKPRVJKG-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 354.43, ALogP 0.19, HBA 5, HBD 2, PSA 96.67, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2cccc(Cl)c2)cc1)Cc1ccccn1
InChIKey: LCIASVBOSGQALQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 483.42, ALogP 6.45, HBA 3, HBD 0, PSA 50.27, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2cccc(F)c2)cc1)Cc1ccccn1
InChIKey: COKFDTYKEAFHTN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 466.97, ALogP 5.93, HBA 3, HBD 0, PSA 50.27, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(Cc2ccccc2)cc1)Cc1ccccn1
InChIKey: FKPDPQVWDJWCOB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 463, ALogP 5.72, HBA 3, HBD 0, PSA 50.27, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cccc(Cc2ccc(CN(Cc3ccccn3)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1
InChIKey: ZSVVCWLBBYPQBD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 508, ALogP 5.63, HBA 5, HBD 0, PSA 93.41, QED 0.22
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: UEIACTRTICJDDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 4.1, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CC(=O)c1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: MNCWCESHEALGOB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 3.29, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: BZUDIAMAQQGKIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.04, HBA 3, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(-c2ccccc2)c1
InChIKey: WVHQSBZRNMQNDV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.5, ALogP 4.75, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: FVHZYSTWKIIKBH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 2.78, HBA 3, HBD 3, PSA 78.43, QED 0.78
Compound (SMILES): O=C(O)CCCS(=O)(=O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: MMXLMYTUUMZYDC-ZIAGYGMSSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.44, ALogP 4.25, HBA 5, HBD 3, PSA 116.33, QED 0.41
Compound (SMILES): O=C(O)CC(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: ABSBPDLMQGHOJQ-QLJPJBMISA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 452.32, ALogP 3.52, HBA 4, HBD 4, PSA 111.29, QED 0.44
Compound (SMILES): COCCC(C(=O)O)[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: QAOGQNRLWKYNAK-QVNUIZJESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.37, ALogP 4.71, HBA 4, HBD 3, PSA 91.42, QED 0.47
Compound (SMILES): O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1
InChIKey: LWOGRYWBSQJZQD-HZPDHXFCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.42, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1C1CCOCC1
InChIKey: IINYOCCKMVKUCN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1 nM (pChEMBL 9)
Descriptors: MW 470.47, ALogP 2.96, HBA 6, HBD 1, PSA 105.25, QED 0.74
Compound (SMILES): CC(C)(C)C1C(=O)c2[nH]ncc2C(C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: PMTRKYRHVQKGGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 442.46, ALogP 3.58, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): CC(C)C1c2cn[nH]c2C(F)(F)CN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ASXMFJUHDKLPJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.83, ALogP 3.56, HBA 3, HBD 1, PSA 66.06, QED 0.89
Compound (SMILES): CN(C)CCN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: NJSDEGWKISRFRU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.71, ALogP 0.44, HBA 9, HBD 2, PSA 122.73, QED 0.35
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccccc2F)CC1
InChIKey: FQMDDNHJAAIYKQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 574.68, ALogP 2.22, HBA 8, HBD 2, PSA 119.49, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: XSEREZCRIQFANN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 586.71, ALogP 2.09, HBA 9, HBD 2, PSA 128.72, QED 0.37
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: JKMQHCXIFJQOMJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 574.68, ALogP 2.22, HBA 8, HBD 2, PSA 119.49, QED 0.4