lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIKey: HWLCWXCXOCXVFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 533.19, ALogP 3.26, HBA 4, HBD 2, PSA 106.33, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)s1
InChIKey: TVJTWYJZBRSCTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.45, ALogP 1.93, HBA 8, HBD 3, PSA 161.21, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: ZBJQDRBIVLWHSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 654.32, ALogP 5.04, HBA 4, HBD 2, PSA 106.33, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1
InChIKey: MSRBCICURAGARM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 472.28, ALogP 2.64, HBA 4, HBD 2, PSA 106.33, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: NKOJPSBDTKOPFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.32, ALogP 2.18, HBA 4, HBD 2, PSA 106.33, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIKey: JFSYFZNHUKJYEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.29, ALogP 2.5, HBA 4, HBD 2, PSA 106.33, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)F)cc1
InChIKey: DYWZRQNCLHJMFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.31, ALogP 0.74, HBA 5, HBD 1, PSA 103.53, QED 0.63
Compound (SMILES): CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O
InChIKey: CMJNCJLLBQHMPJ-TZIWHRDSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 373.46, ALogP 4.25, HBA 2, HBD 1, PSA 56.41, QED 0.7
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)cc1
InChIKey: FALMIRZKFPINQZ-ILBGXUMGSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human recombinant PDE2 (phosphodiesterase 2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 4.66, HBA 3, HBD 1, PSA 65.64, QED 0.47
Compound (SMILES): O=C(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: WEVJMQOBCRCIPF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]-3-PPP from rat cortical sigma site
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 328.39, ALogP 2.4, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DTFUJQWTCDBNIX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 489.47, ALogP 4.14, HBA 4, HBD 1, PSA 91.75, QED 0.54
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: AVXVDGLQCDKAHR-MFKUBSTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 543.48, ALogP 1.37, HBA 8, HBD 2, PSA 153.58, QED 0.28
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: FQQZIMNHENDFJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.27, ALogP 1.13, HBA 6, HBD 2, PSA 115.04, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: DMRFDXBCAQFSFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 668.35, ALogP 4.72, HBA 4, HBD 2, PSA 106.33, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: KOOLNWVITJDJPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 669.33, ALogP 4.55, HBA 5, HBD 3, PSA 118.36, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccccc1NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: DFBABOQTZUVVMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 654.32, ALogP 5.04, HBA 4, HBD 2, PSA 106.33, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CCOS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: RZLFMOOOAAINQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.36, ALogP 1.98, HBA 5, HBD 1, PSA 103.53, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: ANZLNIWCHSFWCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 469.31, ALogP 2.01, HBA 5, HBD 3, PSA 118.36, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: OSOCFNMAGVWVCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.29, ALogP 2.5, HBA 4, HBD 2, PSA 106.33, QED 0.64
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: NOJQAHBGMABANB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.38, ALogP 2.41, HBA 7, HBD 1, PSA 116.42, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)F)cc1
InChIKey: CZLAZDVJBZDDDP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 319.28, ALogP 0.7, HBA 5, HBD 1, PSA 103.53, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: NGOWHFOEQRKCQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 424.33, ALogP 2.86, HBA 6, HBD 1, PSA 99.35, QED 0.23
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)C(O)c1ccccc1
InChIKey: XHQONQKZZNFALV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.48, ALogP 3.33, HBA 4, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3CC2C(=O)NO)cc1
InChIKey: CCOMNSWISYQLEX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.4, ALogP 1.22, HBA 7, HBD 2, PSA 139.08, QED 0.43
Compound (SMILES): N=C(N)C1CCC[C@H](NC(=O)CN2CCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)C1O
InChIKey: ICZUVAJGIFVYIM-LPMVOBIJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro for inhibition of Coagulation factor X
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.55, ALogP -0.46, HBA 6, HBD 5, PSA 165.68, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIKey: NQXKZBMDPDYWNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 654.32, ALogP 5.04, HBA 4, HBD 2, PSA 106.33, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1Cl
InChIKey: DYYRJDJMPDUTHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 514.24, ALogP 2.24, HBA 5, HBD 3, PSA 149.42, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(I)c1
InChIKey: BBUJGHLDMDFWOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.16, ALogP 2.89, HBA 3, HBD 2, PSA 89.26, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(COS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: GODTZJVEBHTHTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.33, ALogP 1.94, HBA 5, HBD 1, PSA 103.53, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: OVEYKEUBLRTYDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.44, ALogP 2.42, HBA 8, HBD 1, PSA 125.65, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccccc1NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: VJGFWNZWHKBDNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.29, ALogP 2.5, HBA 4, HBD 2, PSA 106.33, QED 0.64
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OS(=O)(=O)C(F)(F)F)cc2s1
InChIKey: WUSQSYLTSUGLKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 362.33, ALogP 1.17, HBA 7, HBD 1, PSA 116.42, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)c1
InChIKey: UDRFOJYGIQCBTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 459.45, ALogP 1.4, HBA 6, HBD 3, PSA 152.5, QED 0.59
Compound (SMILES): CN1c2ccccc2C(c2ccccc2F)=NCC1CNC(=O)C(N)Cc1c[nH]c2ccccc12
InChIKey: DAMOODMUQPJMGU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.56, ALogP 3.65, HBA 4, HBD 3, PSA 86.51, QED 0.4
Compound (SMILES): O=C(CCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: BGPJHKCGFSWCLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was tested in vitro for its ability to displace radioligand (+)-[3H]-3-PPP from rat cortical sigma receptor
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 332.35, ALogP 2.15, HBA 5, HBD 0, PSA 49.33, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: WRRDDCJKKKYPDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.79, ALogP 1.58, HBA 5, HBD 3, PSA 149.42, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)F)cc1Cl
InChIKey: RLKBKLFJCGVHDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.8, ALogP -0.1, HBA 6, HBD 3, PSA 166.49, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(I)c1
InChIKey: UPXQBZCOLKIMKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 780.22, ALogP 5.65, HBA 4, HBD 2, PSA 106.33, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Br)c1
InChIKey: QXJAFOBRTVEIKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 733.22, ALogP 5.81, HBA 4, HBD 2, PSA 106.33, QED 0.3
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: HJEXWDTYGATKLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.4, ALogP 2.44, HBA 6, HBD 2, PSA 119.22, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIKey: OJHDVAOAFKILCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.41, ALogP 2.36, HBA 7, HBD 3, PSA 144.14, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1
InChIKey: SQZONXIFLFPAAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.5, ALogP 2.63, HBA 6, HBD 3, PSA 152.5, QED 0.23
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)F)cc2s1
InChIKey: DMOIIDXHXUHFJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 406.39, ALogP 1.19, HBA 8, HBD 1, PSA 125.65, QED 0.43
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NS(=O)(=O)C(F)(F)F)cc2s1
InChIKey: AQFHRIRPLDYFGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 361.35, ALogP 1.21, HBA 6, HBD 2, PSA 119.22, QED 0.85
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)s1
InChIKey: XGTIAYLYSJBDIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 565.51, ALogP 1.48, HBA 9, HBD 3, PSA 178.28, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)F)cc2)cc1
InChIKey: RQHWWLJUBJYGOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.45, ALogP 1.4, HBA 6, HBD 3, PSA 152.5, QED 0.59
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1
InChIKey: ICMIJSRDISNKOC-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of tubulin polymerization.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 251.28, ALogP 3.41, HBA 2, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): CC1Cc2c(OCc3ccc4ccccc4n3)ccc3c2c(c(CSc2ccccc2C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: NRXMOTZXUWOFSR-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase activating protein using human leukocyte membrane preparations
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 637.23, ALogP 9.5, HBA 6, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): CC1Cc2c(OCc3ccc4ccccc4n3)ccc3c2c(c(COc2ccccc2CC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: WZPNCYRGLMYKCE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of 5-lipoxygenase activating protein using human leukocyte membrane preparations
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 635.19, ALogP 8.71, HBA 6, HBD 1, PSA 73.58, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1
InChIKey: GOAGYYXQSDTWIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 781.45, ALogP 4.93, HBA 8, HBD 3, PSA 161.21, QED 0.26
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIKey: PCRGKARMHSDINF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 697.35, ALogP 3.64, HBA 7, HBD 3, PSA 144.14, QED 0.23
Compound (SMILES): O=C(O)C(=O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: NYWZLYBVEDVMSN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.27, ALogP 2.22, HBA 4, HBD 1, PSA 91.75, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NNS(=O)(=O)C(F)(F)F)cc1
InChIKey: SEKGXVOXJWBTLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 60780 nM (pChEMBL 4.21999979019165)
Descriptors: MW 319.29, ALogP 0.1, HBA 5, HBD 3, PSA 118.36, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: MVDSCLUQXVZULX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 304.27, ALogP 0.6, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1
InChIKey: LVBDQIGWYOEZEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 304.27, ALogP 0.6, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: AQLSMJNYPXRRTF-YFJSJAFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 831.53, ALogP 4.13, HBA 9, HBD 2, PSA 170.65, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(I)c1
InChIKey: HVFQYCXXQQLNJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 430.17, ALogP 1.2, HBA 4, HBD 2, PSA 106.33, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)NO)cc1
InChIKey: FRNDBEYBKGOTNX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 300.34, ALogP 0.35, HBA 5, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2C(=O)NO)cc1
InChIKey: WFVYENBQHIIIQE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 314.36, ALogP 0.74, HBA 5, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): O=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)OCc1ccccc1
InChIKey: AHHXPJAEVZEJBL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 4.38, HBA 4, HBD 2, PSA 62.72, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1CNCC1N=C(c2ccccc2F)c2ccccc2NC1=O
InChIKey: IQUPPIPPEALLIN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 549.58, ALogP 4.57, HBA 5, HBD 3, PSA 94.95, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: JAOOOLNFCYSKHW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 683.36, ALogP 5.19, HBA 5, HBD 1, PSA 103.53, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl
InChIKey: GEYYELXISHWILS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 731.79, ALogP 4.58, HBA 5, HBD 3, PSA 149.42, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DKSBAVQKSKSMOJ-ZOMWOLFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1521.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: GBEPGDRWIFOIFS-BFKVFIFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1406.66
Compound (SMILES): O=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)c1cc2ccccc2[nH]1
InChIKey: HGKIQPBLDGUPTC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 412.47, ALogP 4.37, HBA 3, HBD 3, PSA 69.28, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1
InChIKey: PFHNCAAEZAYDFA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.77, ALogP 2.48, HBA 4, HBD 2, PSA 106.33, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: HGHCMTSHVPZLDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.31, ALogP 1.97, HBA 4, HBD 2, PSA 106.33, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(F)c1
InChIKey: CCNJWGZVQPLHOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.26, ALogP 0.73, HBA 4, HBD 2, PSA 106.33, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1Cl
InChIKey: ZBLJCLKBDJGJAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.85, ALogP 1.13, HBA 6, HBD 3, PSA 166.49, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSCC2C(=O)NO)cc1
InChIKey: MRZSOAZZNSUPLS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 346.43, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CC1(C)SCCCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@H]1C(=O)NO
InChIKey: PZPOCZWOYXDPDG-SFHVURJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 436.56, ALogP 3.26, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CSCC2C(=O)NO)cc1
InChIKey: UUAWXQCKXNEYJL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 318.38, ALogP 0.26, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSCC2C(=O)NO)cc1
InChIKey: SKVZRQFKXKDXCW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.4, ALogP 0.31, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): O=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)c1ccsc1
InChIKey: AADSIEWMSHPCSV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 379.46, ALogP 3.95, HBA 4, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): O=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)C(O)c1ccccc1
InChIKey: UVSPWLMLXNJJLO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.46, ALogP 3.31, HBA 4, HBD 3, PSA 73.72, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIKey: MODXXZIRKIEXEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 304.27, ALogP 0.6, HBA 4, HBD 2, PSA 106.33, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIKey: QMXBYMSYQDRJLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 481.22, ALogP 2.59, HBA 4, HBD 2, PSA 106.33, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Cl)c1Cl
InChIKey: DKRZGFJECQAEOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 550.29, ALogP 1.78, HBA 6, HBD 3, PSA 166.49, QED 0.29
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: JGHZXBJPZQXVAB-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 416.57, ALogP 2.65, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Cc1cc(Br)ccc1S(=O)(=O)N1CCCSC(C)(C)[C@@H]1C(=O)NO
InChIKey: YTCCTPYUECNUFO-ZDUSSCGKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.38, ALogP 2.54, HBA 5, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: XGJAXXYDMLECBQ-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 418.54, ALogP 1.49, HBA 7, HBD 2, PSA 105.17, QED 0.39
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: SEQZHNNPDSVBRC-KRWDZBQOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.59, ALogP 3.2, HBA 5, HBD 2, PSA 86.71, QED 0.41
Compound (SMILES): O=C(NCC1N=C(c2ccccc2F)c2ccccc2NC1=O)OCc1ccccc1
InChIKey: FEYOATMPAWRDSN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain tissues
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 417.44, ALogP 3.91, HBA 4, HBD 2, PSA 79.79, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: JHVJTHXQPPKMEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 632.29, ALogP 4.96, HBA 3, HBD 2, PSA 89.26, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: YDCJJEISAZMIQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.38, ALogP 1.55, HBA 4, HBD 2, PSA 106.33, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(COC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: URYKSFRFXLOXNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 381.28, ALogP 2.39, HBA 4, HBD 1, PSA 86.46, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: FBGDRKTVYUWHBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.35, ALogP 1.51, HBA 4, HBD 2, PSA 106.33, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(NNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VLPVCVLFLDKLIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.34, ALogP 1.33, HBA 5, HBD 3, PSA 118.36, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIKey: WUCULWYBXRXSHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 747.41, ALogP 5.58, HBA 7, HBD 3, PSA 144.14, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1
InChIKey: OYDCOEVYSWUKEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 809.5, ALogP 5.84, HBA 6, HBD 3, PSA 152.5, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIKey: AIFYLXJYJQBTPV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 809.5, ALogP 5.84, HBA 6, HBD 3, PSA 152.5, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: ZPMDXAPBRHPDIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 756.43, ALogP 5.64, HBA 8, HBD 1, PSA 125.65, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccccc1NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FMVDEWWWQXDCSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.32, ALogP 1.83, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1
InChIKey: DDNOBRYGXQJOJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 817.5, ALogP 4.69, HBA 9, HBD 3, PSA 178.28, QED 0.24
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIKey: CRAGDVKZYMKMKH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 733.4, ALogP 3.4, HBA 8, HBD 3, PSA 161.21, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1Cl
InChIKey: AEKZRTFBJDCTJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 767.85, ALogP 4.34, HBA 6, HBD 3, PSA 166.49, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HYPQMZQSIHSWQD-DSTXJKLOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1633.97
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YKRXQWXJYINSNO-UTNUBTFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1392.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PCMNBYSOCRMMCE-JAWDQANGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determined by using[3H]DAMGO as radioligand
Measurement: Ki = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1503.78
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n2)cc1
InChIKey: GFZCGXIICXHHBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 711.35, ALogP 5.82, HBA 6, HBD 3, PSA 127.07, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c1
InChIKey: SGXAAVJCWHATLV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 773.44, ALogP 6.08, HBA 5, HBD 3, PSA 135.43, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIKey: ZHJCSYOLWYZPKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 773.44, ALogP 6.08, HBA 5, HBD 3, PSA 135.43, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC[C@@]2(C)C(=O)NO)cc1
InChIKey: GFDLNQRSUGRRNQ-AWEZNQCLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CCOC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: BLVKMKRIUUIUQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.31, ALogP 2.43, HBA 4, HBD 1, PSA 86.46, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: FSOKMKXZLMINMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 483.33, ALogP 2.65, HBA 5, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: GCVNOSTYUVURLK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 468.38, ALogP 2.88, HBA 7, HBD 1, PSA 108.58, QED 0.2
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2s1
InChIKey: HMUAODOJRHDKMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 556.41, ALogP 3.09, HBA 8, HBD 1, PSA 125.65, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: QSOZOPZCFGEEJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 402.32, ALogP 1.83, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: IMAKSOXXEGUJFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 402.32, ALogP 1.83, HBA 4, HBD 2, PSA 106.33, QED 0.46
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIKey: LSXMKXXXTANXHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 662.33, ALogP 3.89, HBA 7, HBD 2, PSA 132.11, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(Cl)c1
InChIKey: GRXZUGRYQQVLDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 688.77, ALogP 5.7, HBA 4, HBD 2, PSA 106.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1
InChIKey: FHZMSIOVJVRXRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 672.31, ALogP 5.18, HBA 4, HBD 2, PSA 106.33, QED 0.33
Compound (SMILES): CC(C)CCNC(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: MKERBSGRDNFQSK-MNOVXSKESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was tested for binding affinity towards microsomal aminopeptidase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 230.35, ALogP 0.88, HBA 3, HBD 3, PSA 75.35, QED 0.61
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BPNDGQNQHSBNOE-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 386.54, ALogP 2.42, HBA 5, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: NOXYNXIAEWTFQX-INIZCTEOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.56, ALogP 1.33, HBA 7, HBD 2, PSA 130.08, QED 0.37
Compound (SMILES): COCOC1CSC(C)(C)[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: XXOLBMKULOJKQR-WUJWULDRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibitory activity against gelatinase-A (matrix metalloprotease-2).
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.54, ALogP 1.07, HBA 8, HBD 2, PSA 114.4, QED 0.37
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2s1
InChIKey: BMQWSLBNOKTRQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.34, ALogP 2.89, HBA 5, HBD 2, PSA 102.15, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)n2)cc1
InChIKey: BYXYWDVAUCLHPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 459.36, ALogP 2.82, HBA 6, HBD 3, PSA 127.07, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: IYIHPLFHEGXHSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 469.3, ALogP 2.61, HBA 5, HBD 1, PSA 103.53, QED 0.49
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1
InChIKey: QASSMKRAOTXDAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 626.27, ALogP 4.13, HBA 6, HBD 2, PSA 115.04, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1
InChIKey: DVKYYWQUQWSTNX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 521.45, ALogP 3.08, HBA 5, HBD 3, PSA 135.43, QED 0.26