lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC1CC(C)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CNC)cc21
InChIKey: LDZKSFIAAKAVTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.53, ALogP -0.01, HBA 8, HBD 3, PSA 121.44, QED 0.62
Compound (SMILES): CNCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ATGMPADGCOPYCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.38, ALogP 0.03, HBA 7, HBD 4, PSA 139.1, QED 0.58
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: HGPXIKRAJDHPJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 398.47, ALogP 0.29, HBA 6, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): NCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: VHZWHUKTJWRQOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 229.26, ALogP -0.77, HBA 4, HBD 3, PSA 115.28, QED 0.63
Compound (SMILES): CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1)C(=N)N
InChIKey: DACGDZLVWJQELB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 448.51, ALogP -1.25, HBA 9, HBD 5, PSA 214.32, QED 0.25
Compound (SMILES): Nc1cc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Cl)ccc1Cl
InChIKey: FMDGPTPTPGJYJM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.36, ALogP 3.12, HBA 8, HBD 3, PSA 158.88, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: FUNRQCDHJDPRHR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 493.48, ALogP 2.85, HBA 10, HBD 2, PSA 158.89, QED 0.38
Compound (SMILES): CN(CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)C(=N)N
InChIKey: QYRJINYGVKWGRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.3, ALogP -0.95, HBA 6, HBD 5, PSA 202.53, QED 0.29
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1I)C(=N)N
InChIKey: HGWSQLDUMHTXKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 411.23, ALogP -0.3, HBA 4, HBD 4, PSA 142.37, QED 0.31
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)C(=N)N
InChIKey: MGOWXGSBCKPMAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 364.23, ALogP -0.14, HBA 4, HBD 4, PSA 142.37, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccc(CNCCCCCCNCCSSCCNCCCCCCNCc5ccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)cc5)cc4)CC3)nc(N)c2cc1OC
InChIKey: IOEGVBQNHJRVBB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1B-adrenoceptors on isolated spleen from rat
Measurement: IC50 = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1161.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4cccc(CNCCCCCCNCCSSCCNCCCCCCNCc5cccc(C(=O)N6CCN(c7nc(N)c8cc(OC)c(OC)cc8n7)CC6)c5)c4)CC3)nc(N)c2cc1OC
InChIKey: LWYWVWVBCDLOEW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1B-adrenoceptors on isolated spleen from rat
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 1161.56
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4CNCCCCCCNCCSSCCNCCCCCCNCc4ccccc4C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)CC3)nc(N)c2cc1OC
InChIKey: GVZOLVBSXHMQGQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist affinity [non competitive (irreversible)] at alpha-1B-adrenoceptors on isolated spleen from rat
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1161.56
Compound (SMILES): Nc1noc2ccc(-n3nnnc3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)cc12
InChIKey: MJFTYSXBQUYFFQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against thrombin using human purified enzymes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 494.47, ALogP 2.09, HBA 10, HBD 3, PSA 184.91, QED 0.33
Compound (SMILES): CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
InChIKey: MXYUKLILVYORSK-HBMCJLEFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.46, ALogP 4.24, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): CCOC(=O)C1=Cc2cc(Cl)ccc2CC1=O
InChIKey: FASLNCHQWZDEHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 250.68, ALogP 2.41, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)C=C(C(=O)O)C(=O)C2
InChIKey: SIDYHDSYVCIVPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 202.21, ALogP 1.59, HBA 2, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): NCC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: BWDVZBBVWPVFAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 229.26, ALogP -0.77, HBA 4, HBD 3, PSA 115.28, QED 0.63
Compound (SMILES): CCOC(=O)C1=Cc2ccccc2CC1=O
InChIKey: SGFBQYRITFTQPB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.24, ALogP 1.76, HBA 3, HBD 0, PSA 43.37, QED 0.56
Compound (SMILES): CCOC(=O)C1=Cc2cc(C)ccc2CC1=O
InChIKey: VAQWBPQISHYODG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 230.26, ALogP 2.07, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C1CCCCC1)C1CCCCC1
InChIKey: ZPHJYZGQZKAQSF-JYFHCDHNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 483.7, ALogP 3.99, HBA 5, HBD 3, PSA 114.34, QED 0.54
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1csc(-c2ccccc2)n1
InChIKey: FYQXBVAUOGELFR-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 3.58, HBA 4, HBD 1, PSA 65.78, QED 0.83
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1cc(I)c(O)c(I)c1)NCC2
InChIKey: GVFDUZTYRLNDSS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 523.11, ALogP 3.44, HBA 4, HBD 4, PSA 72.72, QED 0.36
Compound (SMILES): CN(CC(=O)Nc1cccc(S(N)(=O)=O)c1)C(=N)N
InChIKey: HOBRTXAYLSXCNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 285.33, ALogP -0.9, HBA 4, HBD 4, PSA 142.37, QED 0.42
Compound (SMILES): CN(CC(=O)Nc1ccccc1S(N)(=O)=O)C(=N)N
InChIKey: WXKFEIIAGNQKJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 285.33, ALogP -0.9, HBA 4, HBD 4, PSA 142.37, QED 0.42
Compound (SMILES): O=C(O)C1=Cc2ccccc2CC1=O
InChIKey: MAIBVQZAVNHPPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 188.18, ALogP 1.28, HBA 2, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)C(=N)N
InChIKey: KHBSDTMLUCIQSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 319.77, ALogP -0.25, HBA 4, HBD 4, PSA 142.37, QED 0.45
Compound (SMILES): CN(CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: WOHXSMOFPCIDHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.38, ALogP -1.18, HBA 4, HBD 4, PSA 142.37, QED 0.39
Compound (SMILES): CN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: DAPNTAAOHWTXCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 299.36, ALogP -1.22, HBA 4, HBD 4, PSA 142.37, QED 0.4
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: ZLPAZVDKFDGTOW-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.5, ALogP 3.53, HBA 4, HBD 1, PSA 87.03, QED 0.74
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CCNCC2)cc1
InChIKey: FSCRNHORKPOZOC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 465.56, ALogP 1.91, HBA 5, HBD 7, PSA 161.23, QED 0.23
Compound (SMILES): Nc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)cn1
InChIKey: DUTMSPYSKLRLIM-XUZZJYLKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro inhibitory activity against bovine trypsin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.65, ALogP 3.38, HBA 5, HBD 3, PSA 114.34, QED 0.58
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCOCC3)cc2)c1
InChIKey: UVEOJKYLXAKLAV-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 1593 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.52, ALogP 3.96, HBA 4, HBD 1, PSA 65.36, QED 0.73
Compound (SMILES): CNCC(=O)Nc1ccc(S(=O)(=O)/N=c2\sc(S(N)(=O)=O)nn2C)cc1
InChIKey: WQNDOASZRAMVMT-BOPFTXTBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 420.5, ALogP -1.42, HBA 9, HBD 3, PSA 165.61, QED 0.52
Compound (SMILES): CNCC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NDKMUPXZUPLBOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 271.34, ALogP -0.79, HBA 4, HBD 3, PSA 101.29, QED 0.63
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=N)N
InChIKey: JBTWLZMTMWBTND-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 285.33, ALogP -0.9, HBA 4, HBD 4, PSA 142.37, QED 0.42
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: UUZOIUYMDBJIQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.33, ALogP -0.75, HBA 5, HBD 3, PSA 95.5, QED 0.63
Compound (SMILES): CN1CCc2ccc3oc(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: UCVKKWQVIIHPLH-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand in rat hippocampus membrane.
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 277.32, ALogP 3.03, HBA 3, HBD 0, PSA 33.45, QED 0.47
Compound (SMILES): CN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1F)C(=N)N
InChIKey: ITZGDEURFAXXPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 303.32, ALogP -0.76, HBA 4, HBD 4, PSA 142.37, QED 0.43
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1cc(I)cc(I)c1)NCC2
InChIKey: PDQNCKWPRIQWGX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity for human Platelet Thromboxane A2 / Prostaglandin (TP), by radioligand competition binding assays using [3H]-SQ 29548 as radioligand
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 507.11, ALogP 3.74, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: BIHDKIAANBTOQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 345.4, ALogP -0.31, HBA 8, HBD 3, PSA 117.62, QED 0.63
Compound (SMILES): CCc1sc2ccc(Cl)c3c2c1CN(C)CC3
InChIKey: BAAUEDJUTZLMAN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 265.81, ALogP 4.11, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCc2c(Cl)ccc3oc(Br)c(c23)C1
InChIKey: NYGANYRUZQPPGP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.58, ALogP 3.84, HBA 2, HBD 0, PSA 16.38, QED 0.73
Compound (SMILES): C=CCSS/C=C/C[S+]([O-])CC=C
InChIKey: IXELFRRANAOWSF-FNORWQNLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa reporter strain harboring gfp-lasB
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 234.41, ALogP 3, HBA 3, HBD 0, PSA 23.06, QED 0.28
Compound (SMILES): CNCC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: QLGPNIHNJYSXNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 257.31, ALogP -0.83, HBA 4, HBD 3, PSA 101.29, QED 0.64
Compound (SMILES): CN1CCc2ccc3cnc4cccc5c4c3c2[C@H]1C5
InChIKey: XKOOJEWWQSZWFX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity towards cloned human 5-hydroxytryptamine 1A receptor expressed in Chinese hamster ovary (CHO) cells using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 260.34, ALogP 3.47, HBA 2, HBD 0, PSA 16.13, QED 0.58
Compound (SMILES): NCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: RZZKJLHOPQGOIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 287.32, ALogP -0.23, HBA 7, HBD 3, PSA 122.38, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: ZZSVTGUBKHVPCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.45, ALogP 2.19, HBA 7, HBD 1, PSA 93.81, QED 0.73
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: IOCHAGJKMZSJCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.35, ALogP 0.03, HBA 7, HBD 3, PSA 108.39, QED 0.73
Compound (SMILES): CNCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: UDEGAALAQOUSOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 300.37, ALogP 0.1, HBA 6, HBD 3, PSA 114.18, QED 0.74
Compound (SMILES): CCCC[C@]1(CC)CS(=O)(=O)c2cc(OC)c(OC)cc2[C@@H](c2ccccc2)N1
InChIKey: CKFWDLFFXXVSBJ-DHIUTWEWSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of human ASBT expressed in HEK293 cells assessed as inhibition of [3H]-taurocholate uptake after 90 mins by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 417.57, ALogP 4.51, HBA 5, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(NC(=O)C2CC2)cc1
InChIKey: OFHIDCXTPRDHRY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 2.32, HBA 4, HBD 6, PSA 149.2, QED 0.29
Compound (SMILES): C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(C)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIKey: LWTCFUSGPRGUBX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 584.12, ALogP 3.3, HBA 8, HBD 1, PSA 86.6, QED 0.3
Compound (SMILES): O=C(Cl)C1=Cc2cc(Cl)ccc2CC1=O
InChIKey: KDHQKDXLABHDKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 241.07, ALogP 2.61, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=C(Cl)C1=Cc2cc(Br)ccc2CC1=O
InChIKey: GFRBRHTXWGBENE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 285.52, ALogP 2.72, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO
InChIKey: DCPCOKIYJYGMDN-HUDVFFLJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): NCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: XKTOGAYSSPHDPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 286.34, ALogP -0.16, HBA 6, HBD 3, PSA 128.17, QED 0.72
Compound (SMILES): NCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: ARKRQADAPHFWFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 384.44, ALogP 0.03, HBA 6, HBD 4, PSA 161.45, QED 0.55
Compound (SMILES): CNCC(=O)NS(=O)(=O)c1ccc(CO)cc1
InChIKey: VICPMLARHJQXID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 258.3, ALogP -0.8, HBA 5, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): COc1ccc2c(c1)CCC(C1CCN(CCc3ccccc3)CC1)C2=O
InChIKey: NEEHDVAXWHGCFS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor using [3H]spiperone in guinea pig striatum
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 363.5, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(=O)[C@@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)CN2CCC[C@H]2C(=O)CN[C@@H](CCCCN)C(=O)CN[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SOMDWKASWVBBJU-MCNSLWKMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration of peptide at 50% maximal cAMP generation
Measurement: EC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1443.72
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: VMLNLZZDRVQUJX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.22, HBA 4, HBD 6, PSA 149.2, QED 0.23
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4ccc(=O)oc4c3)CC2)cc1Cl
InChIKey: RBQPTMARORFSKO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Compound was tested for the inhibition of [3H]thymidine uptake in CHO p-5 cells transfected with human Dopamine receptor D4.2
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 368.86, ALogP 4.08, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): O=C(Cl)C1=Cc2cc([N+](=O)[O-])ccc2CC1=O
InChIKey: LTUSCXXTIXBJCQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human monoamine oxidase (MAO B)
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 251.62, ALogP 1.87, HBA 4, HBD 0, PSA 77.28, QED 0.35
Compound (SMILES): NCC(=O)Nc1nccc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: PZBIVCGULFOUOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 322.35, ALogP -0.24, HBA 7, HBD 4, PSA 153.09, QED 0.59
Compound (SMILES): CCCC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(C)CC3)cc2)c1
InChIKey: TUGOVYABBDCUDB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.53, ALogP 3.63, HBA 4, HBD 1, PSA 59.37, QED 0.73
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12
InChIKey: GRTOGORTSDXSFK-BMYCAMMWSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B adrenergic receptor
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N3CCN(CC(C)(C)N)CC3)cc2)c1
InChIKey: PEXIOKZYTCPDQD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.65, ALogP 3.98, HBA 5, HBD 2, PSA 85.39, QED 0.55
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO
InChIKey: XLNHYBZVRFENAR-PHLHWJNWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.55, ALogP 4, HBA 5, HBD 3, PSA 86.99, QED 0.15
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO
InChIKey: XLNHYBZVRFENAR-CGCDUOSSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 394.55, ALogP 4, HBA 5, HBD 3, PSA 86.99, QED 0.15
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO
InChIKey: DCPCOKIYJYGMDN-NZRYSPDRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from rat forebrain membrane which expresses Cannabinoid receptor 2 in the presence of PMSF
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 378.55, ALogP 5.03, HBA 4, HBD 2, PSA 66.76, QED 0.21
Compound (SMILES): C[C@]1(/C=C/COC(N)=O)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIKey: SSPXJFPHCWPEHF-DXXCBAFQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Compound was tested for inhibition of Citrobacter freundii 1928, class C of Beta-lactamase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 318.31, ALogP -1.16, HBA 6, HBD 2, PSA 144.07, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(C(Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1
InChIKey: MILUUTXLDNUOSK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: In vitro inhibitory activity against human cathepsin L, using 2 uM of Z -Leu-Arg-AMC as substrate
Measurement: IC50 = 3907 nM (pChEMBL 5.409999847412109)
Descriptors: MW 438.58, ALogP 4.07, HBA 4, HBD 1, PSA 59.37, QED 0.57
Compound (SMILES): CCCCCC(=O)Nc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: VQHYLMMCTRQCIX-PXNSSMCTSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylserine
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 375.51, ALogP 2.7, HBA 4, HBD 3, PSA 81.67, QED 0.64
Compound (SMILES): CC(NC(=O)CNC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1
InChIKey: OWYUAWZVZOVGHB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.5, ALogP 2.82, HBA 5, HBD 5, PSA 132.57, QED 0.3
Compound (SMILES): Nc1nc(OCc2ccccc2)c2[nH]nnc2n1
InChIKey: ZHTBAYPUCDCQPX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO peroxidase activity in presence of H2O2 measured at 30 secs time interval for 5 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 242.24, ALogP 0.91, HBA 6, HBD 2, PSA 102.6, QED 0.71
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC)cc1
InChIKey: YPCZZHQNKFJAOP-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 574.67, ALogP 5.05, HBA 7, HBD 2, PSA 106.56, QED 0.29
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MHPBFBPRVCPAMY-VBWFMVIDSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MHPBFBPRVCPAMY-LVVLYVGBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 766.9, ALogP 0.87, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCC(C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: OXIJPFTXSOSKGQ-BLFWRVEASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 724.82, ALogP -0.3, HBA 7, HBD 10, PSA 266.28, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: SKCKLAWSWLNCJU-QNRWOPMTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 738.85, ALogP 0.09, HBA 7, HBD 10, PSA 266.28, QED 0.06
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: KYRVGEKZJIYJKZ-YJYFDTPRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 937.12, ALogP 0.45, HBA 9, HBD 11, PSA 326.98, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NCC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PARQAANEDSREBR-YXOGWZJSSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 681.8, ALogP 0.63, HBA 7, HBD 9, PSA 237.18, QED 0.07
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)c3cccc4ccccc34)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: PFLZMOIIUQZDNV-UVXJWDRCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition was measured against Human Coagulation factor X
Measurement: Ki = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 504.64, ALogP 0.54, HBA 6, HBD 5, PSA 157.48, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FWQGDGPDBUUACD-OKDNLZPVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 752.88, ALogP 0.48, HBA 7, HBD 10, PSA 266.28, QED 0.07
Compound (SMILES): Nc1cccc(-c2ccc(S(=O)(=O)Nc3ccnn3-c3ccccc3)cc2)c1
InChIKey: HFOVGZDAQJHROY-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibitory effect on human recombinant liver cytochrome P450 2C18 expressed in yeast strain
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.47, ALogP 3.92, HBA 5, HBD 2, PSA 90.01, QED 0.51
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1cccc2ccccc12
InChIKey: GUIFHQSZBXGPLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 333.44, ALogP 3.04, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cccc3ccccc13)C2
InChIKey: BALDIYHNZLXZIW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 319.41, ALogP 3.01, HBA 5, HBD 3, PSA 89.85, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CN1CCc3ccccc31)C2
InChIKey: QRPGXVPQNGORLI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.39, ALogP 1.81, HBA 5, HBD 2, PSA 81.06, QED 0.88
Compound (SMILES): C/C=C/c1cc(OC)c(OC)cc1OC
InChIKey: RKFAZBXYICVSKP-AATRIKPKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometrically
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 208.26, ALogP 2.75, HBA 3, HBD 0, PSA 27.69, QED 0.76
Compound (SMILES): N=C(N)NCCCNC(=O)[C@@H]1CS[C@H]2CC[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N21.O=C(O)C(F)(F)F
InChIKey: SFYGUCXIALDIAY-BZSDZJHCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition was measured against Human Coagulation factor X
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 468.61, ALogP -0.47, HBA 6, HBD 5, PSA 157.48, QED 0.19
Compound (SMILES): Cl.NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: XRCVODXFYLKFSO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 in Tdp1-deficient chicken DT40 whole cell extract using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 304.35, ALogP 2.56, HBA 4, HBD 1, PSA 65.09, QED 0.63
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1ccc(Cl)cc1)C2
InChIKey: MCNPVOLBYMVRLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.8, ALogP 2.51, HBA 5, HBD 3, PSA 89.85, QED 0.81
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cc(Cl)ccc1Cl)C2
InChIKey: GVCZCLCMHNPXEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.24, ALogP 3.16, HBA 5, HBD 3, PSA 89.85, QED 0.8
Compound (SMILES): CCOc1ccc(OCC)c(NCC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: HGKWDWXLYOQMCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 357.46, ALogP 2.66, HBA 7, HBD 3, PSA 108.31, QED 0.7
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1c(Cl)cccc1Cl)C2
InChIKey: YATOXASERWLJFG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified DHFR (Dihydrofolate reductase) from rat
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.24, ALogP 3.16, HBA 5, HBD 3, PSA 89.85, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: LEWMAZXEBPMBSY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: ROMGJVVZNVJOPW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)NO
InChIKey: USQRZPGPLTUIHD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 217.2, ALogP 0.05, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): O=S(=O)(NO)c1cccc(C(F)(F)F)c1
InChIKey: ZQFMPAUDTOJXIB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 241.19, ALogP 1.37, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): NNC(=O)[C@H]1CCCCNC(=O)CCC(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: SVNSNKFQLBXSEH-ISSPZXTRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 781.92, ALogP 0.17, HBA 8, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCC(C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UTARRQKZBUCQBR-ISPDCEQMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 861.96, ALogP -0.85, HBA 9, HBD 12, PSA 324.06, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HAIHKNYZIMVIIW-LDVAZLSXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 904.05, ALogP 0.32, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1ccc(Cl)cc1
InChIKey: WNAGMBIEXCPQDC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 317.82, ALogP 2.54, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1
InChIKey: YASAKCUCGLMORW-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio-labeled full agonist from PPARgamma receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 357.44, ALogP 2.49, HBA 6, HBD 1, PSA 71.53, QED 0.82
Compound (SMILES): CCCCCCCc1nsnc1C1=CCCN(C)C1
InChIKey: KFMGSFKZOWXTCJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 279.45, ALogP 3.77, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NO)cc1
InChIKey: XMJJPCJUQLGGND-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 187.22, ALogP 0.66, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)NO
InChIKey: GJCGJVYGHHRTHL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 140.16, ALogP -1.23, HBA 3, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CN(CC1CCc2nc(N)nc(N)c2C1)c1ccc(Cl)c(Cl)c1
InChIKey: SWRZVDTZHDWPDS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.27, ALogP 3.19, HBA 5, HBD 2, PSA 81.06, QED 0.89
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1ccc(Cl)c(Cl)c1)C2
InChIKey: QOFUANCNUPCYME-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.24, ALogP 3.16, HBA 5, HBD 3, PSA 89.85, QED 0.8
Compound (SMILES): CCOc1ccc(OCC)c(N(C)CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: MFXYIYYEAGBYLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 371.49, ALogP 2.68, HBA 7, HBD 2, PSA 99.52, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NO)c1
InChIKey: YNYVAXYTOIAEND-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): O=S(=O)(NO)c1ccc(I)cc1
InChIKey: YNOGLIGOUAHYJD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 299.09, ALogP 0.96, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CNc1cccc(Br)c1)C2
InChIKey: UAMDEXSCILGGGD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.25, ALogP 2.62, HBA 5, HBD 3, PSA 89.85, QED 0.79
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCO
InChIKey: ULQWKETUACYZLI-QNEBEIHSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor
Measurement: Ki = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 349.56, ALogP 5.46, HBA 2, HBD 2, PSA 49.33, QED 0.27
Compound (SMILES): CCN(CC1CCc2nc(N)nc(N)c2C1)c1cc(OC)ccc1OC
InChIKey: VAGYLFHVULQBKC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 357.46, ALogP 2.29, HBA 7, HBD 2, PSA 99.52, QED 0.82
Compound (SMILES): COc1ccc(OC)c(N(C)CC2CCc3nc(N)nc(N)c3C2)c1
InChIKey: VAOOOSSVEKNDAZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against purified dihydrofolate reductase from rat
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.43, ALogP 1.9, HBA 7, HBD 2, PSA 99.52, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1
InChIKey: UYGXLIUFUDWVHR-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: HHJKMUMZRIIHIU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory activity against Matrix metalloprotease-8
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 376.3, ALogP 1.58, HBA 4, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): NC(=O)[C@H]1CCCCNC(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: WMMWJBFBADMJIK-ZQKWFRRKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of the peptide at 50% specific binding)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 781.92, ALogP -0.4, HBA 8, HBD 10, PSA 294.8, QED 0.06
Compound (SMILES): O=c1cccccc1O
InChIKey: MDYOLVRUBBJPFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 122.12, ALogP 0.75, HBA 2, HBD 1, PSA 37.3, QED 0.55