lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: UAIITDYGRPOVMA-GFOWMXPYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 482.49, ALogP 1.86, HBA 6, HBD 6, PSA 169.85, QED 0.18
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Oc3ccccc3)[C@H]2S(=O)(=O)C1
InChIKey: HRSIFZHYQGBLKT-FUHWJXTLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.47, ALogP 1.19, HBA 8, HBD 0, PSA 116.28, QED 0.5
Compound (SMILES): O=C(CC(CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): COc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C(=N)N)C3)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: HHIIMRNIOQCDJV-GXRAEGJDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin was determined
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 673.84, ALogP 2.73, HBA 8, HBD 3, PSA 162.02, QED 0.13
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(C)C)[C@H]2S(=O)(=O)C1
InChIKey: RBLBVIUSEMGREF-DZGCQCFKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.45, ALogP 0.54, HBA 8, HBD 0, PSA 116.28, QED 0.48
Compound (SMILES): O=C(CN1CCCCC1)N1CCc2nc(O)c3ccccc3c2C1
InChIKey: DVCYWBDLOKGAHM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 325.41, ALogP 2.31, HBA 4, HBD 1, PSA 56.67, QED 0.92
Compound (SMILES): O=C(O)C(F)(F)F.Oc1nc2c(c3ccccc13)CCNC2
InChIKey: DNUHPLNEYRHNBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 200.24, ALogP 1.59, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CN(O)C(=O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: JBBIBEHATNQSPR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.34, ALogP 2.59, HBA 4, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)nc(NC[C@@H](C)O)nc21
InChIKey: JEJQCXCBSIHCGU-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.43, ALogP 2.81, HBA 7, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): CCCN(CCC)c1c(C)nc(-c2c(C)cc(C)cc2OC)n(CCF)c1=O
InChIKey: JHBOFEJICZNWJV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Affinity for Corticotropin releasing factor receptor 1 on IMR-32 (human neuroblastoma) cells by [125I]-sauvagine displacement.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.52, ALogP 4.44, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NC1(C(=O)O)CCCCC1)C(=O)CCCC1CCNCC1
InChIKey: TYZNDPBPQOUGBA-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 496.61, ALogP 0.87, HBA 6, HBD 5, PSA 165.14, QED 0.25
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)C(=O)CCCCN=C(N)N
InChIKey: NKRHWEVWYHKLLC-LRDDRELGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.52, ALogP -1.54, HBA 6, HBD 6, PSA 217.51, QED 0.09
Compound (SMILES): O=C(CCN1CCCCC1)N1CCc2nc(O)c3ccccc3c2C1
InChIKey: ACRXJNOJFFYJSF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 339.44, ALogP 2.7, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): Oc1nc2c(c3ccc(F)cc13)CNCC2
InChIKey: XRJZNIITIHHLPU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 218.23, ALogP 1.73, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccccc1
InChIKey: XAUGWFWQVYXATQ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 1100000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 233.29, ALogP 2.49, HBA 2, HBD 1, PSA 46.17, QED 0.88
Compound (SMILES): CC(=O)N(O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: MBEJWGYHRWNENK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 311.34, ALogP 2.59, HBA 4, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): COc1ccc2sc(C(=O)O)cc2c1
InChIKey: CSMSEXYPAWBSCB-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 208.24, ALogP 2.61, HBA 3, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(O)c1cc2ccccc2o1
InChIKey: OFFSPAZVIVZPHU-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 162.14, ALogP 2.13, HBA 2, HBD 1, PSA 50.44, QED 0.7
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: BEIVRYVGCFXIIG-SFTDATJTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 518.61, ALogP 0.78, HBA 6, HBD 5, PSA 165.14, QED 0.23
Compound (SMILES): O=C1c2ccccc2COc2ccc(CC(=O)N(O)C3CCCCC3)cc21
InChIKey: VWYUUGMRWGZFPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 365.43, ALogP 3.9, HBA 4, HBD 1, PSA 66.84, QED 0.66
Compound (SMILES): Clc1ccc2ccc(/C=C/c3cccc(CN4CCc5cccc(OCc6nn[nH]n6)c54)c3)nc2c1
InChIKey: HRXMIPYORYDWBM-YRNVUSSQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for its inhibitory activity against specific binding of [3H]LTD4 to guinea pig lung membrane.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.99, ALogP 5.71, HBA 6, HBD 1, PSA 79.82, QED 0.31
Compound (SMILES): C(=C/c1ccc2ccccc2n1)\c1cccc(CN2CCc3cccc(CCc4nnn[nH]4)c32)c1
InChIKey: BBBUQWNTNQPIFI-SDNWHVSQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for its inhibitory activity against specific binding of [3H]LTD4 to guinea pig lung membrane.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 458.57, ALogP 5.27, HBA 5, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)[C@@H]2O)C1=O
InChIKey: YLPFNSPUPARBLY-GWJPWWOOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity was evaluated against thrombin (FIIa)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.11
Compound (SMILES): CC(C)n1cnc2c(NCc3ccccc3)ncnc21
InChIKey: JBLZWJCKPDQCNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 267.34, ALogP 3.02, HBA 5, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2o1
InChIKey: JETRXAHRPACNMA-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 196.59, ALogP 2.78, HBA 2, HBD 1, PSA 50.44, QED 0.76
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): O=C(O)c1cc2ccccc2s1
InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of FITC-AHx-GQVGRQLAIIGDDINR-NH2 from Bcl-xL (unknown origin) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 230000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 178.21, ALogP 2.6, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(O)c1cc2cccc(Br)c2[nH]1
InChIKey: ZKGMXVLKFBRKNN-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 1000 nM (pChEMBL 6)
Descriptors: MW 240.06, ALogP 2.63, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): O=C(O)c1cc2cccc(Cl)c2[nH]1
InChIKey: NVKAHBFPKVINGE-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): O=C(O)c1cc2c(Cl)cccc2[nH]1
InChIKey: VXZHQADIRFFCMJ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC(C(=O)N(C)O)c1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: GXPVTRYNVKFRPA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.34, ALogP 2.76, HBA 4, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): N=C(c1cc(Cl)cc(Cl)c1)N(N)S(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIKey: LKYNVABNVVFAKL-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibitory activity expressed as concentration required to inhibit the binding of [125I]T3 to human thyroid hormone-alpha
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 584.65, ALogP 6.54, HBA 7, HBD 2, PSA 139.62, QED 0.11
Compound (SMILES): CC(C)n1cnc2c(N)nc(NCCCO)nc21
InChIKey: PGSHABRJZCOCPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 250.31, ALogP 0.78, HBA 7, HBD 3, PSA 101.88, QED 0.68
Compound (SMILES): Clc1ccc2ccc(COc3cccc(CN4CCc5cccc(CCc6nnn[nH]6)c54)c3)nc2c1
InChIKey: GNJBHSQEHAFENW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for its inhibitory activity against specific binding of [3H]LTD4 to guinea pig lung membrane.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 497, ALogP 5.33, HBA 6, HBD 1, PSA 79.82, QED 0.31
Compound (SMILES): CC(C)C(CO)Nc1nc(NCc2ccccc2O)c2ncn(C(C)C)c2n1
InChIKey: MDSNXRGYFHICIH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.48, ALogP 3.15, HBA 8, HBD 4, PSA 108.12, QED 0.47
Compound (SMILES): Clc1ccc2ccc(/C=C/c3ccc(CN4CCc5cccc(CCc6nnn[nH]6)c54)cc3)nc2c1
InChIKey: OFFPSFCPBBPMPB-MDWZMJQESA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for its inhibitory activity against specific binding of [3H]LTD4 to guinea pig lung membrane.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 493.01, ALogP 5.92, HBA 5, HBD 1, PSA 70.59, QED 0.31
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(=O)C3)[nH]c2n(CCc2ccc(N)cc2)c1=O
InChIKey: SYUQQQFRDCSCCA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor from guinea pig forebrain membranes by N6-[3H]- cyclohexyladenosine displacement.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 395.46, ALogP 1.96, HBA 7, HBD 2, PSA 115.77, QED 0.62
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CC(C)(C)CCN2)c2ccccc21
InChIKey: JNKWTCHATBWSQL-QPPBQGQZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 461.61, ALogP 4.47, HBA 4, HBD 3, PSA 85.83, QED 0.61
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccn2)c2ccccc21
InChIKey: JMPBEXMAAHRJQV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 498.59, ALogP 3.59, HBA 5, HBD 2, PSA 107, QED 0.52
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H]1CC[C@H](O)[C@H](O)[C@H]1O
InChIKey: YXNZUCUBFADYBS-UYLCUJDWSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Bacterial Tyrosyl tRNA Synthetase
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.44, ALogP -1.2, HBA 8, HBD 6, PSA 162.34, QED 0.31
Compound (SMILES): CCOC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H]1CC[C@H](O)[C@H](O)[C@H]1O
InChIKey: YXNZUCUBFADYBS-LTAJLKHCSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Bacterial Tyrosyl tRNA Synthetase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.44, ALogP -1.2, HBA 8, HBD 6, PSA 162.34, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2
InChIKey: CZIHNRWJTSTCEX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: IC50 = 21061 nM (pChEMBL 4.679999828338623)
Descriptors: MW 223.27, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(N3CC4CCC(CC4)C3)c3ccccc3N(C)C2=O)c1
InChIKey: QYERABWMFRRINX-XWEVFREBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 445.57, ALogP 3.99, HBA 4, HBD 2, PSA 77.04, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCCCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: ZMUBIYUMHFIWON-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 419.53, ALogP 3.74, HBA 4, HBD 2, PSA 77.04, QED 0.78
Compound (SMILES): CC(C)n1cnc2c(NC34CC5CC(CC(C5)C3)C4)nc(NCCCO)nc21
InChIKey: USRDCEFPCOKVLA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.53, ALogP 3.58, HBA 7, HBD 3, PSA 87.89, QED 0.63
Compound (SMILES): CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1ccc(Br)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: WCPKDGPAXDVWRK-UOKFIYJESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 620.54, ALogP 3.88, HBA 7, HBD 4, PSA 123.66, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: GIYJXABQNDQEEF-UOKFIYJESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 576.09, ALogP 3.77, HBA 7, HBD 4, PSA 123.66, QED 0.14
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)CCC3)N=C([C@H]2CC(C)(C)CCN2)c2ccccc21
InChIKey: KPKAKISYCQZDSK-QPPBQGQZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 459.59, ALogP 3.87, HBA 4, HBD 3, PSA 85.83, QED 0.65
Compound (SMILES): Oc1nc2c(c3ccccc13)CCCC2
InChIKey: VBEGERRPLBTERS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 199.25, ALogP 2.82, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCc2c(nc(O)c3ccccc23)C1
InChIKey: HRTGDXVRUXSCON-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 297.36, ALogP 1.58, HBA 4, HBD 2, PSA 65.46, QED 0.84
Compound (SMILES): CCC(=O)O[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: NGHNMSAMSMFOKT-DZGCQCFKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.44, ALogP 0.06, HBA 9, HBD 0, PSA 133.35, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
InChIKey: LMJSLTNSBFUCMU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.66, ALogP 0.82, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCCC3)c3ccccc3N(C)C2=O)c1
InChIKey: PGOJZWSRPJMLLS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding activity against Cholecystokinin type A receptor from rat pancreas using [125]BH CCK-8s as radioligand.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.48, ALogP 2.96, HBA 4, HBD 2, PSA 77.04, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(C)C2=O)c1
InChIKey: FEOFIDRZRJFJTQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C1CCCCC1
InChIKey: NFMPCWZITVVQKV-HOTGVXAUSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Bacterial Tyrosyl tRNA Synthetase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 334.42, ALogP 1.5, HBA 5, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): CCOC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O
InChIKey: VMTUVKNXDKTJOR-UYLCUJDWSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Inhibitory activity against Bacterial Tyrosyl tRNA Synthetase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 394.42, ALogP -1.42, HBA 8, HBD 6, PSA 162.34, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CN1C(=O)CN(CCCc2ccccc2)C(=O)[C@@H]1Cc1ccccc1)C(=O)c1nccs1
InChIKey: KWERQAONXGOPNU-DQEYMECFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 603.75, ALogP 1.99, HBA 7, HBD 4, PSA 161.58, QED 0.09
Compound (SMILES): CC(C)[C@H]1C(=O)N(CCCc2ccccc2)CC(=O)N1CC(=O)N[C@@H](CC1CCCN(C(=N)N)C1)C(=O)c1nccs1
InChIKey: YYVIHIOZJIZFQV-RGXIATLPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 595.77, ALogP 2.13, HBA 7, HBD 3, PSA 152.79, QED 0.19
Compound (SMILES): Cc1cc(=O)oc2cc(O)c(O)cc12
InChIKey: KVOJTUXGYQVLAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition human recombinant aldose reductase 1 by spectrophotometric analysis
Measurement: IC50 = 64400 nM (pChEMBL 4.190000057220459)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): Oc1nc2ccncc2c2ccccc12
InChIKey: PHKKGRKUGQPYDX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 196.21, ALogP 2.49, HBA 3, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCC[C@@](N)(Cc3ccccc3)C2=O)[C@H]1O
InChIKey: MJWDBCUSOIFRIS-XAUMDUMWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity was evaluated against thrombin (FIIa)
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 402.5, ALogP -0.66, HBA 5, HBD 5, PSA 148.77, QED 0.33
Compound (SMILES): C=CCC1/C=C(\C)CCOC(=O)OC(=O)CCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O
InChIKey: FBJVPGJVHBMSLC-YPDHWSTOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabeled FK506 analogue
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 710.78, ALogP 4.32, HBA 13, HBD 0, PSA 189.61, QED 0.14
Compound (SMILES): C=CCC1/C=C(\C)CCOC(=O)OC(=O)C2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O
InChIKey: UOHQOCKQIUYVLV-OMSWOCSZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabeled FK506 analogue
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 780.82, ALogP 3.66, HBA 15, HBD 0, PSA 215.91, QED 0.14
Compound (SMILES): C=CCC1/C=C(\C)CCCOC(=O)OC(=O)C2CC[C@@](C)(O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O
InChIKey: GIBWPZZGRLPFLD-KDKGTWAZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabeled FK506 analogue
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 794.85, ALogP 4.05, HBA 15, HBD 0, PSA 215.91, QED 0.14
Compound (SMILES): CCN(CC)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(c2cccc[n+]2C)c2ccccc21.[I-]
InChIKey: BKTVLOZOMSMHRD-YCBFMBTMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 513.62, ALogP 3.02, HBA 4, HBD 2, PSA 97.99, QED 0.48
Compound (SMILES): CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C(=O)CCCC1CCNCC1
InChIKey: FIJREYYHBSOWPF-ROUUACIJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to inhibit the aggregation of fixed human platelets
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 498.62, ALogP 0.97, HBA 6, HBD 5, PSA 165.14, QED 0.24
Compound (SMILES): CC[C@@H](C)[C@@H](NCN(Cc1ccc(F)cc1)C(=O)c1cccc(Cl)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: WEBCLNFUFRNKRS-UOKFIYJESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 576.09, ALogP 3.77, HBA 7, HBD 4, PSA 123.66, QED 0.14
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1
InChIKey: ZKZVODAZEGPOAU-RPBOFIJWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 500.56, ALogP 3.24, HBA 5, HBD 5, PSA 132.55, QED 0.17
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1ccc(Oc2ccccc2)c([N+](=O)[O-])c1
InChIKey: RZAFOWVSSSTSEO-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.32, ALogP 4.32, HBA 5, HBD 1, PSA 106.74, QED 0.4
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)Oc1ccccc1
InChIKey: RLATZNIHDCUZGM-REINYZJRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 365.43, ALogP 3.3, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2C
InChIKey: NGJWCZYRIKMKEP-KFIMKLJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428l binding to Dopamine transporter
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 331.41, ALogP 2.65, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-NSVAWXKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against HIV protease enzyme
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc(N)c(C)c2)ccc1N
InChIKey: NUIURNJTPRWVAP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.3, ALogP 3.13, HBA 2, HBD 2, PSA 52.04, QED 0.71
Compound (SMILES): COc1ccc(C(=O)C2CC2)cc1
InChIKey: YKZSVEVTRUSPOQ-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 176.21, ALogP 2.29, HBA 2, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): COc1ccc(C(=O)c2ccc[nH]2)cc1
InChIKey: UZKMDDKNQVOMEC-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 201.22, ALogP 2.25, HBA 2, HBD 1, PSA 42.09, QED 0.77
Compound (SMILES): COc1ccc2c(C(=O)N(C)CC(=O)O)c(Cl)ccc2c1C(F)(F)F
InChIKey: SWMYMKDCBUBYCT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 375.73, ALogP 3.68, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC=O)[C@H]2SC1
InChIKey: LLYOLDMIYYKKTF-WCQYABFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.38, ALogP 0.6, HBA 8, HBD 0, PSA 99.21, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)C2CCCCC2)cc1
InChIKey: JUSOSBKBFCYTPA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 342.42, ALogP 1.52, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: QKKGCNFIJGDYNH-WCQYABFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of Human Leukocyte Elastase (HLE)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 361.37, ALogP -0.63, HBA 8, HBD 0, PSA 116.28, QED 0.47
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)NC(=O)N(Cc1ccc3c(c1)OCO3)C2=O
InChIKey: GPTRXOXLGBUYRR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 543.42, ALogP 4.18, HBA 5, HBD 1, PSA 88.18, QED 0.46
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCC2(CC1)NC(=O)N(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIKey: WPLMVHBOHQZONH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 535.44, ALogP 5.61, HBA 3, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCC3(CC2)NC(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)c(C)c1
InChIKey: FCQUYOHKAODPNN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Affinity for human Tachykinin receptor 1 expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 527.47, ALogP 5.38, HBA 3, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C([C@H]3CCC(C)(C)CCN3)c3ccccc3N(C)C2=O)c1
InChIKey: GEZSVVYDSSUCDY-OFNKIYASSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.58, ALogP 4.08, HBA 4, HBD 3, PSA 85.83, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12
InChIKey: MUFHTXZKTCEFJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 541.73, ALogP 6.75, HBA 5, HBD 3, PSA 137.84, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H](Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: JXRPWOLDXMBNDR-LVXYXVKQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.5, ALogP 3.14, HBA 6, HBD 5, PSA 149.39, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(NCc1ccccc1)C(=O)NO
InChIKey: WQRBQJFIYOYEEB-UBCDJDFNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 456.54, ALogP 2.11, HBA 6, HBD 5, PSA 128.79, QED 0.25
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)NO
InChIKey: OGRQZVBHNWOQPL-GHVLARLOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 499.61, ALogP 3.74, HBA 6, HBD 4, PSA 125.99, QED 0.28
Compound (SMILES): Clc1ccc2ccc(COc3ccc(CN4CCc5cccc(CCc6nnn[nH]6)c54)cc3)nc2c1
InChIKey: KHNYVKAHPDKGOA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for its inhibitory activity against specific binding of [3H]LTD4 to guinea pig lung membrane.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497, ALogP 5.33, HBA 6, HBD 1, PSA 79.82, QED 0.31
Compound (SMILES): COc1ccc2c(C(=O)N(C)CC(=O)O)c(Br)ccc2c1C(F)(F)F
InChIKey: PIWUUKBGCBIQOV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.18, ALogP 3.79, HBA 3, HBD 1, PSA 66.84, QED 0.82
Compound (SMILES): CC1(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)CC1
InChIKey: NWQGEMZFHSQUAM-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 259.23, ALogP 3.15, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): CCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS[C@H]12
InChIKey: HFLHXRDTTFBEMN-GXTWGEPZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 357.43, ALogP 1.47, HBA 7, HBD 0, PSA 82.14, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)C(C)(C)C)cc1
InChIKey: JFRWTFVXZCJZKV-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 207.27, ALogP 2.68, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Cc1ccc(C)n1-c1ccc(/C=C/CC(=O)N(C)O)cc1
InChIKey: YOQOHMWRJIMWLY-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: The compound was tested for inhibitory activity against 5-Lipoxygenase in guinea pig polymorphonuclear leukocytes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.36, ALogP 3.35, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1
InChIKey: DPKHZNPWBDQZCN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase (Compound released from RNA/DNA heteroduplex derivatized resin [sequence (TTAGGG)3)
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 265.36, ALogP 3.52, HBA 3, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CCC2O
InChIKey: MAZCFXDIYXGRAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCC(C)(C)CCN2C)c2ccccc21
InChIKey: JURXRRONKJCFBV-RSXGOPAZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 489.66, ALogP 5.2, HBA 4, HBD 2, PSA 77.04, QED 0.61
Compound (SMILES): CN1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIKey: ZIOPDYCPXKKNRJ-KJWPAHLWSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]- -5-HT binding to cloned 5-hydroxytryptamine 1D receptor stably expressed in chinese hamster cells (CHO cells)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 412.54, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIKey: XTTYEBLAICLDJE-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 271.27, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)CC(=O)NO
InChIKey: LGTCXFCDRKWJFU-BQBZGAKWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 332.31, ALogP -2.53, HBA 6, HBD 6, PSA 187.92, QED 0.19
Compound (SMILES): O=C(Cc1ccc2c(c1)C(=O)c1ccccc1CO2)NO
InChIKey: NXFKXNLVJZHGQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.28, ALogP 1.86, HBA 4, HBD 2, PSA 75.63, QED 0.65
Compound (SMILES): CNC(=O)C1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)CC(=O)NO
InChIKey: OLYATEJFZBJAIO-QRHSGQBVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 429.43, ALogP -2.54, HBA 7, HBD 6, PSA 208.23, QED 0.15
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccccc2)cc1
InChIKey: XGHHHPDRXLIMPM-CMDGGOBGSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition Assay: The actual target(s) whereby the most active substituted trans-stilbenes inhibit the TNFα-induced activation of NF-κB remains to be identified. Resveratrol has been shown to suppress the TNF-induced phosphorylation and nuclear translocation of the p65 subunit of NF-κB.38 Both IKKα and IKKβ are able to catalyze the phosphorylation of p65, although through different signaling pathways,39 and are potential targets. Likewise, one or more of the kinases that activate IKK by phosphorylation, in response to TNFα or to the numerous other activators of NF-κB,35 may be the targets.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 223.32, ALogP 3.92, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: YCPSNGJTHKVDIP-KQRKPQIOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 503.6, ALogP 4.23, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CN1[C@@H](Cc2c[nH]c3ccc(-n4ccnc4)cc23)C[C@@H]2CN(Cc3ccccc3)C[C@@H]21
InChIKey: NYNSVPFVHILFCW-JJTGBXKASA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]- -5-HT binding to cloned 5-hydroxytryptamine 1D receptor stably expressed in chinese hamster cells (CHO cells)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 411.55, ALogP 4.1, HBA 4, HBD 1, PSA 40.09, QED 0.54
Compound (SMILES): CC(C)N(O)C(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: WIOCMKILGWYZRO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 325.36, ALogP 2.98, HBA 4, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): CCN(O)C(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: UCRBYFAXJOOGOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.34, ALogP 2.59, HBA 4, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): c1cc(CCc2nnn[nH]2)c2c(c1)CCN2Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: XPOGQLYVHGZJRM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for its inhibitory activity against specific binding of [3H]LTD4 to guinea pig lung membrane.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.56, ALogP 4.67, HBA 6, HBD 1, PSA 79.82, QED 0.36
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: HHLIDCIOPGGGGD-SSKCKEOISA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 503.41, ALogP 3.32, HBA 7, HBD 4, PSA 129.65, QED 0.29
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)NO
InChIKey: QPQXHUPMOXYPRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 249.35, ALogP 3.47, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C([C@H]2CCC(C)(C)CCN2)c2ccccc21
InChIKey: YCUOUSYLFOADST-RDGATRHJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of ligand binding to Cholecystokinin type B receptor from guinea pig cortical membrane.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.64, ALogP 4.86, HBA 4, HBD 3, PSA 85.83, QED 0.58
Compound (SMILES): CN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)[C@@H](Cc2ccc3ccccc3c2)C1=O
InChIKey: UBHFIMZNODJJLQ-BMTNDILFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 589.72, ALogP 1.87, HBA 7, HBD 3, PSA 152.79, QED 0.2
Compound (SMILES): c1cncc(-c2nc3ccccc3[nH]2)c1
InChIKey: BOUOQESVDURNSB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: SKFDDUNHJZSUCX-JDORSLCVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.42, ALogP 4.24, HBA 4, HBD 6, PSA 135.35, QED 0.19
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)Nc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(O)c56)CC[C@]4(C)C3CC[C@]12C
InChIKey: AGIZTRWBPPVJAN-RFLFVGJXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 731.97, ALogP 9, HBA 7, HBD 4, PSA 167.3, QED 0.15
Compound (SMILES): CN(Cc1ccccc1)C[C@H]1C[C@H](Cc2c[nH]c3ccc(-n4ccnc4)cc23)N(C)C1
InChIKey: ZXOAWPAKYYSNFI-ZJSXRUAMSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]- -5-HT binding to cloned 5-hydroxytryptamine 1D receptor stably expressed in chinese hamster cells (CHO cells)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 413.57, ALogP 4.35, HBA 4, HBD 1, PSA 40.09, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
InChIKey: JIVPVXMEBJLZRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant full length CA1 by stopped-flow CO2 hydration method
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 338.77, ALogP 0.92, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): Fc1ccc(C2NCCOC23CCC(c2cccc(C(F)(F)F)c2)CO3)cc1
InChIKey: XPLBDFVPBOIMJN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.4, ALogP 4.8, HBA 3, HBD 1, PSA 30.49, QED 0.74