lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCC[C@H](N)C(=O)O)c1
InChIKey: GEZSROMUZNYXRG-VIFPVBQESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 268.27, ALogP 1.47, HBA 5, HBD 2, PSA 115.69, QED 0.44
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(O)cc1
InChIKey: ZFYPVGIWALRXOH-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 488.45, ALogP 1.51, HBA 9, HBD 5, PSA 162.26, QED 0.27
Compound (SMILES): N[C@@H](CCCNc1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIKey: LTZOBFLTHJZHMQ-QMMMGPOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.25, ALogP 1.34, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-NJBDSQKTSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: MRGJPQCXQRRGHN-GBAKMMTMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity of the compound
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 528.54, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: XFDQOXYGFZCCOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.74, ALogP 1.18, HBA 5, HBD 1, PSA 110.43, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(F)c1
InChIKey: XPNLSGVFLWAZQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 321.29, ALogP 0.67, HBA 5, HBD 1, PSA 110.43, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1
InChIKey: SKNHCSIZYZPPSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 331.35, ALogP 0.57, HBA 5, HBD 1, PSA 110.43, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)c2ccncc12
InChIKey: PRCWJPDIULCBKW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 259.26, ALogP 1.98, HBA 5, HBD 0, PSA 68.5, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccsc2C1CN1CCCC1
InChIKey: UFRFKPDRMYNUAU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Affinity for opioid receptor delta sites
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 409.38, ALogP 4.82, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCOC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): O=C(O)c1ccc(C(=O)O)nc1
InChIKey: LVPMIMZXDYBCDF-UHFFFAOYSA-N
Target: Transmembrane prolyl 4-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXG6
Assay: Inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): CCN(C(=O)c1cccc(C(=O)O)n1)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: SBIXHTFAGXPOBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.55, ALogP 1.26, HBA 8, HBD 2, PSA 164.8, QED 0.65
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2O)c(O)c1)c1ccc(O)cc1
InChIKey: SDXJATDGAWWJQA-LEQGEALCSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.51, ALogP 2.45, HBA 9, HBD 6, PSA 165.42, QED 0.22
Compound (SMILES): COc1ccccc1N1C(=O)Cc2ccccc2C1=O
InChIKey: XGAWVNADRTWTGY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 267.28, ALogP 2.42, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN([C@H]4CC[C@@H]5CCCC[C@@H]5C4)CC3)[C@@H]2C1
InChIKey: OFCFSGYGIPQRRO-UEHCNWKZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 407.65, ALogP 4.88, HBA 3, HBD 0, PSA 9.72, QED 0.69
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCCCCCCCC4)CC3)[C@@H]2C1
InChIKey: BKZJNLHLIQDJQK-ZEQKJWHPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 409.66, ALogP 5.41, HBA 3, HBD 0, PSA 9.72, QED 0.65
Compound (SMILES): CCC1=C(C(=O)OCN(C)C)C(c2ccccc2OC)N2C=C(c3c(Cl)cccc3Cl)SC2=N1
InChIKey: KLYZZUJGFXJUMA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned human Metabotropic glutamate receptor 4 (mGluR-4)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 518.47, ALogP 6.19, HBA 7, HBD 0, PSA 54.37, QED 0.32
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(-c2nnc(O)c3cccc(O)c23)c(O)c1)c1ccc(O)cc1
InChIKey: NMEBHVJGDHILBV-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.49, ALogP 3.33, HBA 10, HBD 6, PSA 182.33, QED 0.21
Compound (SMILES): CCc1cccc(CC)c1N1C(=O)Cc2ccccc2C1=O
InChIKey: RXXGGIYKMYOUPC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.37, ALogP 3.54, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CN1C[C@@H]2CN(c3ccccc3)C3(CCN(C4CCCCCCCC4)CC3)[C@@H]2C1
InChIKey: RYDOVBNORDTWNV-RCZVLFRGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of naloxone binding to human Opioid receptor kappa 1
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 395.64, ALogP 5.02, HBA 3, HBD 0, PSA 9.72, QED 0.7
Compound (SMILES): CCN(C(=O)c1cccnc1C(=O)O)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.CCN(C(=O)c1ncccc1C(=O)O)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: XBURLLYBFQQSNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 947.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: NZRRGHGVIJAYDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.37, ALogP 0.4, HBA 5, HBD 3, PSA 139.45, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: RPYMZKOBHFMXFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 335.34, ALogP 0.36, HBA 5, HBD 3, PSA 139.45, QED 0.72
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCC[C@H](N)CO)c1
InChIKey: SSXMQVIKYJOZIK-JTQLQIEISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 253.3, ALogP 1.41, HBA 5, HBD 3, PSA 101.42, QED 0.39
Compound (SMILES): CC(/C=C/CC1(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCCC1)=C\C(=O)O
InChIKey: MVHCRCMICHWUMR-JUMSSORRSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR gamma
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.57, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): CC(/C=C/CC1(c2cc3c(cc2C)C(C)(C)CCC3(C)C)CC1)=C\C(=O)O
InChIKey: QCNVQJSKAXKQEF-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR gamma
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 366.55, ALogP 6.35, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: DCDVPUXSYIJFEH-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 624.55, ALogP 3.51, HBA 10, HBD 6, PSA 199.56, QED 0.16
Compound (SMILES): O=C(O)COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FSPDDRAYNYPNIF-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 551.5, ALogP 2.71, HBA 10, HBD 6, PSA 199.92, QED 0.17
Compound (SMILES): NC1=NC(CC[N+](=O)[O-])COCC1
InChIKey: BWBBVEBIAZILKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal nitric oxide synthase
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 187.2, ALogP -0.2, HBA 5, HBD 1, PSA 90.75, QED 0.49
Compound (SMILES): NC1=NC(CC[N+](=O)[O-])CCCC1
InChIKey: ILALABPIKINZAM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal nitric oxide synthase
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 185.23, ALogP 0.95, HBA 4, HBD 1, PSA 81.52, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1
InChIKey: HOBRRNNPZQBPKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.33, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.83
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCCCN)c1
InChIKey: ANIBJVLRYPKMKX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 223.28, ALogP 2.05, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): Cc1cccc(C)c1N1C(=O)c2ccc(O)cc2C1=O
InChIKey: GPUARNPEQNPVEX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 267.28, ALogP 2.81, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCONC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: SLYWIOIBRCGLNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 365.37, ALogP 0.33, HBA 6, HBD 3, PSA 148.68, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CONC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: RTGZVUVCMOWLGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.34, ALogP 0.29, HBA 6, HBD 3, PSA 148.68, QED 0.63
Compound (SMILES): NC1=NCCSCC1
InChIKey: VXILVSMPTBRDEC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal nitric oxide synthase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 130.22, ALogP 0.48, HBA 3, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): O=C(O)/C=C/c1nc(CSc2c(Cl)cccc2Cl)ccc1OCCc1ccccc1
InChIKey: ZJLFOOWTDISDIO-ZRDIBKRKSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration LTB4 with [3H]LTD4 in LTD4 receptor binding assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 460.38, ALogP 6.4, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): N/C1=N/CCCCCC1
InChIKey: AZNNPSMXKKWOPY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 126.2, ALogP 1.31, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC1(c2ccc(Cl)cc2)CCCC1
InChIKey: STPPVJHFCUPUSB-VQWWMEOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P24008
Assay: Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity (in vitro)
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 495.11, ALogP 6.14, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)c3cccnc3C2=O)cc1
InChIKey: SCWCDACSVVCEME-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.31, ALogP 0.35, HBA 6, HBD 2, PSA 122.46, QED 0.79
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(NCCC[C@H](N)C(=O)O)c1
InChIKey: VERPLHRIXBHYFT-VIFPVBQESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of radiolabeled arginine conversion to citrulline by isomeric form of Inducible nitric oxide synthase from mouse RAW 264.7 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.29, ALogP 1.51, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Br)c1
InChIKey: XBYXSSOYFCJZMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.19, ALogP 1.29, HBA 5, HBD 1, PSA 110.43, QED 0.79
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(F)cc1)C1CCNCC1
InChIKey: DORXFPYAVMERKG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Negative logarithm causing 50% receptor occupancy against tachykinin receptor 1
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.41, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccccc1N1C(=O)c2cccnc2C1=O
InChIKey: VAFAJTYDRLNBJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 303.3, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.81
Compound (SMILES): Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIKey: FBMQNRKSAWNXBT-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.25, ALogP 1.63, HBA 4, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): OCC12OC(Nc3ccccc3)=NC1C(O)C(O)C2O
InChIKey: PSFQMRKUJZUIRS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibitory activity was determined against baker's yeast Alpha-Glucosidase
Measurement: IC50 > 999 nM (pChEMBL 6)
Descriptors: MW 280.28, ALogP -1.32, HBA 7, HBD 5, PSA 114.54, QED 0.46
Compound (SMILES): O=C(Nc1nccs1)c1ccccn1
InChIKey: VBKFWWCJLMRGEK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 205.24, ALogP 1.79, HBA 4, HBD 1, PSA 54.88, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccnc1C(=O)Nc1nccs1
InChIKey: QBMYJIFXSXKPFS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory activity against type I methionine aminopeptidase from Saccharomyces cerevisiae
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 320.37, ALogP 3.14, HBA 6, HBD 2, PSA 93.21, QED 0.91
Compound (SMILES): OC(Cc1ccc(Br)cc1)CN1CCC(c2ccccc2)CC1
InChIKey: JWLITFDJHOZOEK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 374.32, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)c1cccc(C(=O)O)n1
InChIKey: MRPXMWLZGFSKBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.31, ALogP 0.68, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIKey: AQXYVFBSOOBBQV-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1alpha
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NS(=O)(=O)c1nc2ccc(N3C(=O)c4cccnc4C3=O)cc2s1
InChIKey: LTOXHEYDPJRTGT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.38, ALogP 1.14, HBA 7, HBD 1, PSA 123.32, QED 0.68
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: NIIGXDSCJHJWSY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of from norepinephrine transporter of frozen rat caudate membranes
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 350.29, ALogP 5.62, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): NC1(C(=O)O)CCc2cc(C(=O)O)ccc21
InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Ability to inhibit mGluR1-alpha-mediated PI (phospho inositol) hydrolysis was determined at BHK cells at 100 Micro M Concentration
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 221.21, ALogP 0.57, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): OC1C(O)C2N=C(Nc3ccccc3)OC2C1O
InChIKey: KKMTTWOORXFHAR-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibitory activity was determined against almonds Beta-glucosidase
Measurement: IC50 = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 250.25, ALogP -0.68, HBA 6, HBD 4, PSA 94.31, QED 0.53
Compound (SMILES): Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VQNBVFSWJQHISD-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): Cn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)OC3CCCC3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: SGCYOAAMNDQWOT-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(C(=O)O)ccc3ccccc23)c(O)c1)c1ccc(O)cc1
InChIKey: CTBULQFIIOEIHV-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 556.53, ALogP 2.81, HBA 9, HBD 6, PSA 182.49, QED 0.15
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C2OC(=O)c3cccc(O)c32)c(O)c1)c1ccc(O)cc1
InChIKey: RHPDVSROMSAMDQ-WOVMLBJDSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 534.52, ALogP 2.48, HBA 10, HBD 6, PSA 174.65, QED 0.27
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(Cc2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: JKBLKEZCQDCPCX-UIDYPRJRSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 536.54, ALogP 2.51, HBA 9, HBD 7, PSA 185.65, QED 0.22
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCN2C(=O)c3cccnc3C2=O)s1
InChIKey: OSICGNXFPBDFRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 382.38, ALogP -0.79, HBA 9, HBD 2, PSA 165.31, QED 0.5
Compound (SMILES): N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N(c2ccc(Cl)c(Cl)c2)C2CCNCC2)c1
InChIKey: PNZBIKULWBRCFZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: inhibiting substance P-induced contraction of the isolated guinea pig ileum
Measurement: Kd = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 407.34, ALogP 4.77, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NC1CCCC1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OVJZHEDXGAPGDA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 507.5, ALogP 3.31, HBA 8, HBD 6, PSA 173.62, QED 0.25
Compound (SMILES): O=C(Nc1nccs1)c1ccccc1
InChIKey: SCQBDADQAVXTMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 204.25, ALogP 2.4, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): Cc1c(C(N)C(=O)O)ccc(C(=O)O)c1O
InChIKey: RISZHZAENDJETH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Agonist potency against cloned human metabotropic glutamate receptor 1
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 225.2, ALogP 0.48, HBA 4, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): NC1C(O)C(O)C(O)C1(O)CO
InChIKey: FFHSAAAKCQFNFB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibitory activity against baker's yeast Alpha-galactosidase
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 179.17, ALogP -3.87, HBA 6, HBD 6, PSA 127.17, QED 0.24
Compound (SMILES): N[C@@]1(C(=O)O)CSC2C1[C@H]2C(=O)O
InChIKey: QBHIOYZCUZBIEN-RSWQVWFLSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 203.22, ALogP -0.79, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1ccc(O)c(/N=N/c2ccccc2)n1
InChIKey: LOCPVWIREQIGNQ-CCEZHUSRSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for it's antagonist activity against Ser152 and Thr175 (Metabotropic glutamate receptor 5)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 213.24, ALogP 3.51, HBA 4, HBD 1, PSA 57.84, QED 0.78
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: KPJDEGAKXAUVAC-GWQXNCQPSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 534.52, ALogP 2.44, HBA 9, HBD 6, PSA 182.49, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1CCCCNC(=O)CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: IKFMCZJWBBXODH-MJBXVCDLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human MMP-9.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 384.48, ALogP 0.08, HBA 5, HBD 5, PSA 136.63, QED 0.35
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)cc1)c1ccc(O)cc1
InChIKey: IDYKIRFVJVFVPN-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 489.48, ALogP 3.53, HBA 7, HBD 4, PSA 150.23, QED 0.29
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1ccc(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: AOKOQPGMOAIBCE-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 505.48, ALogP 3.24, HBA 8, HBD 5, PSA 170.46, QED 0.24
Compound (SMILES): Cc1cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc(C)c1C(=O)c1c(O)cccc1C(=O)O
InChIKey: CFVUHXVVZNXZMC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.53, ALogP 4.15, HBA 7, HBD 4, PSA 150.23, QED 0.27
Compound (SMILES): O=C1CCc2c(ccc3ccccc23)O1
InChIKey: ISFPDBUKMJDAJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC6 by fluorescence polarization assay
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 198.22, ALogP 2.69, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): NS(=O)(=O)c1nnc(N2C(=O)c3cccnc3C2=O)s1
InChIKey: ABZUQTACHNXKQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 311.3, ALogP -0.62, HBA 8, HBD 1, PSA 136.21, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)cc1Cl
InChIKey: HYAWAADXAWDZTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.82, ALogP -0.17, HBA 7, HBD 2, PSA 170.59, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(N2C(=O)c3cccnc3C2=O)c(Cl)c1Cl
InChIKey: LPDIMBQYYZPCHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.27, ALogP 0.48, HBA 7, HBD 2, PSA 170.59, QED 0.64
Compound (SMILES): CNC(=O)[C@@H]1CCCCN(C)C(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: AMVCYHOEVISGQB-IPYPFGDCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.48, ALogP -0.59, HBA 6, HBD 4, PSA 137.07, QED 0.37
Compound (SMILES): CC(/C=C/CC1(c2cc(C(C)(C)C)cc3c2CCC3(C)C)CC1)=C\C(=O)O
InChIKey: WFMNSSJQXRDLTP-ZFKNLEDPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Transcriptional activation in CV-1 cells expressing mouse Retinoid X receptor RXR gamma
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.55, ALogP 6.22, HBA 1, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ncccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NLWKGWFBMYWDIT-BDPMCISCSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 535.51, ALogP 1.83, HBA 10, HBD 6, PSA 195.38, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1Cc2cn(c3ccccc23)CCCCO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: URNHVXGRPYRYOM-DYXWJJEUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3.
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 458.56, ALogP 1.76, HBA 6, HBD 4, PSA 121.69, QED 0.41
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1c1ccccc1
InChIKey: QIUJEIYANWQBLO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4186 nM (pChEMBL 5.380000114440918)
Descriptors: MW 237.26, ALogP 2.42, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-LMNIDFBRSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccc(F)cc2)CC3)cc1
InChIKey: CJAWPKAYKMKKAD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 340.42, ALogP 4.49, HBA 2, HBD 0, PSA 34.14, QED 0.82
Compound (SMILES): CNC(=O)[C@@H]1CSc2ccccc2NC(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: ZYKFUWMGGKBBNJ-IFIJOSMWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP-3.
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 452.53, ALogP 0.51, HBA 7, HBD 5, PSA 145.86, QED 0.33
Compound (SMILES): NC1=NCCOCC1
InChIKey: IJBIVIJNRYYPRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of Neuronal nitric oxide synthase
Measurement: IC50 = 17740 nM (pChEMBL 4.75)
Descriptors: MW 114.15, ALogP -0.24, HBA 3, HBD 1, PSA 47.61, QED 0.47
Compound (SMILES): NCCOc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: KSHBJCKAAPGSEC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 536.54, ALogP 2.59, HBA 10, HBD 6, PSA 188.64, QED 0.18
Compound (SMILES): N#Cc1cccc(O)c1C(=O)c1c(O)cc(C(=O)OC2CCCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: YWAKWJQTOAUQRV-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 502.48, ALogP 3.12, HBA 9, HBD 5, PSA 177.18, QED 0.25
Compound (SMILES): COc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: DJAPDSARPFNANQ-LMNIDFBRSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 536.54, ALogP 2.46, HBA 10, HBD 6, PSA 174.65, QED 0.19
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2cccc(O)c2C1=O
InChIKey: XQXBQIWOUJMXAE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 323.39, ALogP 4.44, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O
InChIKey: LAKWINYVWJPHQW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 323.39, ALogP 4.44, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCc1cccc(CC)c1N1C(=O)c2ccc(O)cc2C1=O
InChIKey: DEYSQEWYOOUGRZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 295.34, ALogP 3.32, HBA 3, HBD 1, PSA 57.61, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc3c([nH]2)CCCC3)cc1
InChIKey: DPKWEIZIBQDTFF-STZFKDTASA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 94010 nM (pChEMBL 4.03000020980835)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1cc2c([nH]1)CCCC2
InChIKey: PFORQVNUDXKNNV-ZHZULCJRSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Evaluated for inhibitory activity towards tyrosine kinase PDGF-Rbeta
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 370.45, ALogP 5.06, HBA 2, HBD 2, PSA 54.12, QED 0.63
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)N(C)C)=C(C)N1
InChIKey: SNLNBLRAKFOCGE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 621.78, ALogP 5.51, HBA 6, HBD 2, PSA 107.82, QED 0.18
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: GJSIQLZDGMIVKC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 606.77, ALogP 4.98, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
InChIKey: MWOOWQMUFWOYRV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 592.74, ALogP 4.72, HBA 6, HBD 3, PSA 105.92, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IGSPGKUFVFMXQE-LJWNLINESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (hMC3R)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 721.85, ALogP -1.17, HBA 8, HBD 9, PSA 285.43, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XVPBPJWOKGRCPR-TUJDOMBOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (hMC3R)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 791.91, ALogP 0.21, HBA 8, HBD 11, PSA 286.09, QED 0.03
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: OVIZBCMXCJAPHP-MNUOIFNESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (hMC3R)
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 643.75, ALogP -0.76, HBA 7, HBD 9, PSA 265.28, QED 0.04
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RLWOSGQNOKLOKP-DZUOILHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (hMC3R)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 699.82, ALogP -0.19, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)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: YDQIBTSSHWCIEQ-OHBKMZHCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human Melanocortin-4 receptor (hMC4R)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 853.99, ALogP -0.83, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): NC(CP(=O)(O)O)C(=O)O
InChIKey: LBTABPSJONFLPO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 169.07, ALogP -1.42, HBA 3, HBD 4, PSA 120.85, QED 0.38
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)ccc3ccccc23)c(O)c1)c1ccc(O)cc1
InChIKey: OMMPHCNBAQGWDC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 528.52, ALogP 2.82, HBA 9, HBD 6, PSA 165.42, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PEOUPURBSIPXLE-KRCBVYEFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (hMC3R)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 711.83, ALogP 0.02, HBA 7, HBD 10, PSA 265.86, QED 0.04
Compound (SMILES): O=C(NC1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIKey: DKHPQQRGPHOKBV-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of partially purified recombinant human calcium insensitive protein kinase C epsilon
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 545.51, ALogP 2.43, HBA 11, HBD 6, PSA 207.85, QED 0.15
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cccc(C(=O)O)n2)c1
InChIKey: XOQNQFOEMKYREV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 321.31, ALogP 0.68, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(I)c1
InChIKey: ZFYVIPOMBDUWLR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 429.19, ALogP 1.13, HBA 5, HBD 1, PSA 110.43, QED 0.57
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SCZDZQFTMOOIDO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrenergic receptor
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 592.74, ALogP 6.01, HBA 6, HBD 2, PSA 104.58, QED 0.17
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)O)cc3)n2C)n(C)c1=O
InChIKey: CDMZOKMMANFJMU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.39, ALogP 0.53, HBA 8, HBD 1, PSA 116.19, QED 0.52
Compound (SMILES): Cc1onc(O)c1CC[C@H](N)C(=O)O
InChIKey: NZDIZJGEDFARSV-LURJTMIESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): N[C@@H](CCCC(=O)O)C(=O)O
InChIKey: OYIFNHCXNCRBQI-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Effect on Metabotropic glutamate receptor 2
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 161.16, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.51
Compound (SMILES): N[C@]1(C(=O)O)C2C(C[C@H]1O)[C@@H]2C(=O)O
InChIKey: NTPXNEQCDPWJQA-SJFCMNACSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 201.18, ALogP -1.52, HBA 4, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cccc(C(=O)O)n2)cc1
InChIKey: XRNPXYNKULDSIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.31, ALogP 0.68, HBA 5, HBD 3, PSA 139.45, QED 0.76
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)c1cccc(C(=O)O)n1
InChIKey: XDZNGWTVLSNZFM-LCYFTJDESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 343.35, ALogP -1.04, HBA 8, HBD 2, PSA 157.6, QED 0.72