lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H]1CC[C@H](n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccccc3)n2)CC1
InChIKey: MAYPJJRDAMKMHH-MEMLXQNLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 429.5, ALogP 5.37, HBA 6, HBD 2, PSA 75.86, QED 0.45
Compound (SMILES): CCNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C)CC2)n1
InChIKey: CXEXTPDLKDYOMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 380.47, ALogP 3.84, HBA 6, HBD 1, PSA 58.87, QED 0.73
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1CC[C@@H]1[C@@H]2CCCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PRDRZXROMYANHC-XRKRLSELSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 532.71, ALogP 5.4, HBA 5, HBD 1, PSA 75.71, QED 0.3
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MLFYMBALEIQTEJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 467.35, ALogP 6.13, HBA 4, HBD 1, PSA 60.33, QED 0.38
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C(=O)O)c1ccc(O)c(O)c1O
InChIKey: HMXPTPKHMLJMAZ-AMGKYWFPSA-N
Target: Tyrosine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54577
Assay: Compound was tested for inhibition of Staphylococcus aureus tyrosyl tRNA Synthetase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 362.34, ALogP 0.32, HBA 7, HBD 7, PSA 173.34, QED 0.36
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CC[C@H]1[C@H]2CCN1CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: TWPGFOWTCCVBGS-VMPREFPWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.68, ALogP 5.01, HBA 5, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): O=C(NCCCCN1CC[C@H]2c3ccc(O)cc3CC[C@@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: GFWJJPMDPCQZBK-NSOVKSMOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 440.59, ALogP 5.37, HBA 3, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): COCCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: ODSVEXWLEDZVPR-FOWTUZBSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.49, ALogP -0.78, HBA 10, HBD 1, PSA 160.01, QED 0.44
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(C(=O)OCCO)cc1
InChIKey: XQANRQYTWBLZNV-RVDMUPIBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.47, ALogP -1.43, HBA 10, HBD 2, PSA 171.01, QED 0.53
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)Nc1ccc2ccccc2c1
InChIKey: NBOSZKXBNZIDBS-OWPHTQGLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 521.66, ALogP 6.81, HBA 3, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCCc1ccccc1
InChIKey: VKOORZDCJQQHKM-AOLJIALFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 513.68, ALogP 5.77, HBA 3, HBD 3, PSA 83.22, QED 0.32
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: NEIUXSPLTUKXGW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 274.37, ALogP 1.49, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): COCC(=O)N(c1ccccc1Cl)C1CCN(CCc2ccccc2)CC1C
InChIKey: IDBGRMWFLVNQQD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from the rat brain membranes.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 400.95, ALogP 4.27, HBA 3, HBD 0, PSA 32.78, QED 0.7
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccccc1C)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LFBINKZYFIKYAY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.96, ALogP 5.47, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: YNDQHILWWBPAPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 356.81, ALogP 3.33, HBA 4, HBD 1, PSA 74.32, QED 0.78
Compound (SMILES): COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1C
InChIKey: TWDJDTQMTNVTGO-UKTHLTGXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 611.49, ALogP 4.61, HBA 8, HBD 2, PSA 127.68, QED 0.25
Compound (SMILES): O=C(NCCCCN1CCC[C@@H]2c3cccc(O)c3CC[C@H]21)c1ccc(-c2ccccc2)cc1
InChIKey: AIXVGZUOFPCOMV-IXCJQBJRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 expressed in CHO cells by [125I]iodosulpiride displacement.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 454.61, ALogP 5.76, HBA 3, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: LZZJBJLIOVNVKE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.41, ALogP 4.38, HBA 3, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): O=C(CCCCCCC(=O)c1ccc2ccccc2c1)NO
InChIKey: YCVDCFVYXFFOOM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 299.37, ALogP 3.87, HBA 3, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: MIQBEZQTOUCHMZ-HMMYKYKNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 476.61, ALogP -0.51, HBA 9, HBD 2, PSA 156.82, QED 0.49
Compound (SMILES): O=C(CCCCCCC(=O)c1ccc(C(F)(F)F)cc1)NO
InChIKey: FSBDCAXDYWVYAY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 317.31, ALogP 3.73, HBA 3, HBD 2, PSA 66.4, QED 0.33
Compound (SMILES): CC(C)c1nc2[nH]c(NCCCN)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: KCUOJCMDBOIBGL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]NKA from the cloned human Tachykinin receptor 2 which has been expressed in baculovirus infected insect sf21 cells
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 359.87, ALogP 3.59, HBA 6, HBD 4, PSA 104.54, QED 0.48
Compound (SMILES): CC(C)c1nc2[nH]c(NCc3ccccc3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: LZAFMRPZBQVTML-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]NKA from the cloned human Tachykinin receptor 2 which has been expressed in baculovirus infected insect sf21 cells
Measurement: Ki = 5580 nM (pChEMBL 5.25)
Descriptors: MW 392.89, ALogP 5.44, HBA 5, HBD 3, PSA 78.52, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3C)C[C@H](c3ccccc3)N(CC(=O)NC3(C)CCCCC3)C2=O)c1
InChIKey: GWSFJWULDCAOKV-AVXDPSIRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity against cholecystokinin-B (CCK-B) receptor in cortex of male hartley guinea pig.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 580.77, ALogP 6.78, HBA 3, HBD 3, PSA 90.54, QED 0.29
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZDGSWUBIMMFISL-OMEKCKKKSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1033.23
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)CNC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@@H](O)CC(N)=O)NC(=O)[C@H]([C@@H](O)Cc2ccc(O)c(I)c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: CYTCSJFRKOSRSJ-HYTINFHMSA-N
Target: 1,3-beta-glucan synthase component GSC2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P40989
Assay: In vitro inhibition of 1,3-beta-glucan synthase in Candida albicans membrane assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1159.13
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LQIPAGPQDNZDDN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.96, ALogP 5.47, HBA 4, HBD 1, PSA 60.33, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@H]1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCCC2)C1=O
InChIKey: WYYQDZXURPONSW-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its selectivity against human Cholecystokinin type B receptor isolated from a human temporal cortex cDNA library and stably transfected into a HeLa cell line. (n=1)
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 535.62, ALogP 4.04, HBA 4, HBD 2, PSA 102.06, QED 0.45
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@H]1C(=O)N(CC(=O)N2CCCC2)c2ccccc2N(C2CCCCC2)C1=O
InChIKey: URMOKEJAUAGZGV-VWLOTQADSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its selectivity against human Cholecystokinin type B receptor isolated from a human temporal cortex cDNA library and stably transfected into a HeLa cell line. (n=1)
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 521.59, ALogP 3.65, HBA 4, HBD 2, PSA 102.06, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: ZPHIGADCEJRCRP-KNSFHFJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 754, ALogP 2.83, HBA 9, HBD 6, PSA 209.1, QED 0.12
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(Cc3ccccc3)CC2)n1
InChIKey: XGMKXFYSDRBOQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 428.51, ALogP 4.57, HBA 6, HBD 1, PSA 72.86, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC1
InChIKey: WNZMTWAJENZPDM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 410.45, ALogP 3.52, HBA 7, HBD 1, PSA 99.16, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: FNFQNQNCCZPBLG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 5.49, HBA 4, HBD 2, PSA 85.08, QED 0.27
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cccnc1Cl)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GKSUMUHDURNKKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.34, ALogP 5.53, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cncc(Cl)c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PSCONUWXHGTECB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 468.34, ALogP 5.53, HBA 5, HBD 1, PSA 73.22, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: JFCWFJBJUSKYOC-KKUMJFAQSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding to phospho-EGFR by ELISA
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 544.46, ALogP -3.2, HBA 8, HBD 8, PSA 283.33, QED 0.1
Compound (SMILES): O=C(CCCCCCC(=O)c1ccc(Br)cc1)NO
InChIKey: RFYYZRFJBNAHCG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition against partially purified human histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.21, ALogP 3.48, HBA 3, HBD 2, PSA 66.4, QED 0.33
Compound (SMILES): CC(CC(=O)O)S[C@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: KPFOBHNLNKVBBA-GVNFKPLQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Concentration required for inhibition of binding of [3H]LTD4 to guinea pig lung membranes
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 560.16, ALogP 8.56, HBA 4, HBD 2, PSA 70.42, QED 0.19
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: XYNMWXGXZKKUFD-GRDMHCDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.43, ALogP 1.98, HBA 5, HBD 3, PSA 81.61, QED 0.71
Compound (SMILES): Cc1nc2[nH]c(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: AXPOPRDPHLQAKM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibition constant for displacement of [3H]NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.81, ALogP 2.85, HBA 6, HBD 2, PSA 78.96, QED 0.76
Compound (SMILES): COc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc2n1Cc1ccccc1
InChIKey: UQZKWICEEMTXKM-GHRIWEEISA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 687.58, ALogP 6.12, HBA 8, HBD 2, PSA 127.68, QED 0.15
Compound (SMILES): CCOC(=O)Cn1c(OC)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc21
InChIKey: BWZHFTDQCVFPBD-GXDHUFHOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 683.55, ALogP 4.64, HBA 10, HBD 2, PSA 153.98, QED 0.15
Compound (SMILES): COCCn1c(OC)nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(C)=O)nc4)c3Cl)cccc21
InChIKey: FFBBRBMZBZYBQC-UKTHLTGXSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 655.54, ALogP 4.72, HBA 9, HBD 2, PSA 136.91, QED 0.2
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1OC
InChIKey: AXGOVEYCGLKHAC-FOWTUZBSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 728.63, ALogP 6.56, HBA 8, HBD 2, PSA 131.98, QED 0.13
Compound (SMILES): COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21
InChIKey: XQDCKJKKMFWXGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.25, ALogP 2.82, HBA 7, HBD 3, PSA 113.27, QED 0.37
Compound (SMILES): Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N/C=C/c5ccncc5)nc4)c3Cl)c2n1
InChIKey: YJBVDOCDFQIKMV-MGDPKXSQSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 788.69, ALogP 7.39, HBA 9, HBD 2, PSA 148.53, QED 0.11
Compound (SMILES): Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)Cc5ccncc5)nc4)c3Cl)c2n1
InChIKey: MCSLMHUPKUACLG-GXDHUFHOSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 776.68, ALogP 7.17, HBA 9, HBD 2, PSA 148.53, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)c1ccccc1
InChIKey: JPQXHVJGPUSGDL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.42, ALogP 4.43, HBA 3, HBD 2, PSA 72.19, QED 0.41
Compound (SMILES): CCCCCc1c(/C=C/C(=O)N[C@@H](CC)CCCc2cccnc2)n(C)c2cc(OC)ccc12
InChIKey: FGERDALIPXYEDP-SQAMQDMYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.65, ALogP 6.25, HBA 4, HBD 1, PSA 56.15, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DTAPHQYAZUTCIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.9, ALogP 4.88, HBA 5, HBD 1, PSA 73.22, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: MAHYXYTYTLCTQD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 308.43, ALogP 6.6, HBA 1, HBD 0, PSA 17.07, QED 0.33
Compound (SMILES): COc1ccc(CN2CCN(C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)cc1
InChIKey: VYBRRIOXWJMFAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 424.54, ALogP 3.37, HBA 6, HBD 1, PSA 54.4, QED 0.79
Compound (SMILES): CCCc1nc2[nH]c(N3CCOCC3)nc(Nc3ccc(Cl)cc3)c-2n1
InChIKey: BHCLMCDCKVEHIB-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibition constant for displacement of [3H]NKA from Tachykinin receptor 2 found in hamster urinary bladder membrane (HUBM)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 372.86, ALogP 3.49, HBA 6, HBD 2, PSA 78.96, QED 0.71
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: XXBHJFMTVZFUCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.54, ALogP 2.9, HBA 6, HBD 1, PSA 62.51, QED 0.64
Compound (SMILES): CCCCCC(=O)N(Cc1ccc(CP(=O)(O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCCOc5ccc6c(c5)CC[C@@H]5[C@@H]6CC[C@]6(C)[C@@H](N(Cc7ccc(CP(=O)(O)O)cc7)C(=O)CCCCC)CC[C@@H]56)ccc4[C@H]3CC[C@]12C
InChIKey: CKWNKJWBDSPLLF-NPNJGXGSSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Antagonistic activity against SH2 domain of Zeta-chain (TCR) associated protein kinase, ZAP-70
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1147.43
Compound (SMILES): CCCCCC(=O)N(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCC)ccc4[C@H]3CC[C@]12C
InChIKey: JKZOEAQGLLGHAU-KWXXMMNJSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Antagonistic activity against SH2 domain of Zeta-chain (TCR) associated protein kinase, ZAP-70
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 631.74, ALogP 8.54, HBA 3, HBD 2, PSA 87.07, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: ZXFJYYFXVVFNSG-OGQKDKKESA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Antagonistic activity against SH2 domain of Zeta-chain (TCR) associated protein kinase, ZAP-70
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 2610.61
Compound (SMILES): CCCCCC(=O)N(Cc1ccc(CP(=O)(O)O)cc1)[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCC)ccc4[C@H]3CC[C@]12C
InChIKey: SMGYOTAFEDHFSV-MWTNOQARSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Antagonistic activity against SH2 domain of Zeta-chain (TCR) associated protein kinase, ZAP-70
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 595.76, ALogP 7.99, HBA 3, HBD 2, PSA 87.07, QED 0.19
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(C(F)(F)F)c1)O2)C(C)=CC(C)(C)N3
InChIKey: AZKXBAPRQCXHRZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for glucocorticoid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.49, ALogP 7.47, HBA 3, HBD 1, PSA 30.49, QED 0.44
Compound (SMILES): COc1ccc2c(c1)-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: QYGXPNCCWFGVRU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for glucocorticoid receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2[C@H]2CC[C@H](O)CC2)n1
InChIKey: YNEJNUAUXPCFAS-SHTZXODSSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.4, ALogP 3.2, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1ccccc1
InChIKey: MOALZWBFKAHSKG-RNTGTLJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 22423 nM (pChEMBL 4.650000095367432)
Descriptors: MW 577.72, ALogP 1.49, HBA 7, HBD 6, PSA 188.95, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(NC(=O)[C@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: NIOCOJFPGCXNKL-RHHPARMSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 893.01, ALogP -1.74, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)c1ccc2ccccc2c1
InChIKey: XGSCMPIEIXHQAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.48, ALogP 5.58, HBA 3, HBD 2, PSA 72.19, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)c1cccc(-c2ccccc2)c1
InChIKey: NHHIAZBCVUTFQI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 6.1, HBA 3, HBD 2, PSA 72.19, QED 0.25
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCN1C(=O)c2cccc3c(CN4CCOCC4)c(O)cc(c23)C1=O
InChIKey: VWKDCEXMEJBCJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 516.6, ALogP 3.75, HBA 7, HBD 3, PSA 125.2, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1ncc(C)s1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BVVWKCGVVHVCQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.95, ALogP 5.25, HBA 6, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): CCn1nccc1NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: HLTGPDABGUBMRV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 450.93, ALogP 4.7, HBA 6, HBD 1, PSA 78.15, QED 0.46
Compound (SMILES): CNc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCN(C)CC2)n1
InChIKey: LIHQCVPFINJLRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.44, ALogP 3.45, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cnccn1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: CEPZNNZVYRWCJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.88, ALogP 4.27, HBA 6, HBD 1, PSA 86.11, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cn1
InChIKey: HUIRGIMLGXAZCO-RVDMUPIBSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 699.6, ALogP 6.55, HBA 8, HBD 2, PSA 135.64, QED 0.14
Compound (SMILES): Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1
InChIKey: UHWLNHYQMSFQFM-QGOAFFKASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 724.64, ALogP 7.32, HBA 7, HBD 1, PSA 113.96, QED 0.13
Compound (SMILES): Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(NC(=O)c5ccncc5)cc4)c3Cl)c2n1
InChIKey: PLBNJHDGSFKURX-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the B2 receptor in guinea pig ileum membrane;
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 761.67, ALogP 7.84, HBA 8, HBD 2, PSA 135.64, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)c1ccc(Br)cc1
InChIKey: RLHZOVXEQYQILL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.32, ALogP 5.19, HBA 3, HBD 2, PSA 72.19, QED 0.34
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GJRNLVQHVDGGNK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.52, ALogP 6.1, HBA 3, HBD 2, PSA 72.19, QED 0.25
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccc(Cl)cc3)CC2)CC1
InChIKey: NZDPJFGBNFHAJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of the 5-hydroxytryptamine 1A receptor in rat dorsal raphe
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.96, ALogP 4.02, HBA 5, HBD 1, PSA 45.17, QED 0.8
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(OCc3cncc(C4(O)CCOCC4)c3)cc2c1
InChIKey: SPTDUYMUHLKWKH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of oxidation of arachidonic acid by human 5-Lipoxygenase using spectrophotometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.47, ALogP 4.94, HBA 6, HBD 1, PSA 88.51, QED 0.49
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCCN2CCN(CCCOc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: IFCNDOCGRVPNIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 483.59, ALogP 3.17, HBA 7, HBD 1, PSA 71.74, QED 0.47
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)C1C5
InChIKey: ILJDFKSSKHJSNQ-NNMXSAHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 428.53, ALogP 4.04, HBA 4, HBD 2, PSA 57.72, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(N)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: QLXGCRQIMMFYJL-BYSQVICUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 763.89, ALogP -1.09, HBA 10, HBD 10, PSA 309.44, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: LNMPJCHUUOFABS-QLGIUQJMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity for human brain memapsin 2
Measurement: Ki = 10491 nM (pChEMBL 4.980000019073486)
Descriptors: MW 764.09, ALogP 5.18, HBA 8, HBD 6, PSA 174.96, QED 0.09
Compound (SMILES): O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO
InChIKey: QRPSQQUYPMFERG-LFYBBSHMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by ELISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CC1(C)CC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(N)n2)CC(C)(C)N1
InChIKey: QQJUCFIPZAVTEU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 394.5, ALogP 4.21, HBA 6, HBD 2, PSA 81.65, QED 0.7
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 326.35, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)Nc1cc(C)c(C(=O)Nc3ccccc3)cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IYWAGKGORQANIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 596.08, ALogP 7.05, HBA 6, HBD 2, PSA 98.66, QED 0.2
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(=O)CC2)n1
InChIKey: ZCHDFZQDZACXRO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.39, ALogP 3.41, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2Cc1ccc(Br)cc1
InChIKey: ZPCSYLHYMISWKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]-AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 491.43, ALogP 5.67, HBA 3, HBD 1, PSA 43.26, QED 0.35
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)cn2C(=O)c1ccc(Cl)cc1
InChIKey: ZBYUYLIDYADMNZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 446.93, ALogP 4.89, HBA 4, HBD 1, PSA 60.33, QED 0.44
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)/C=C/c3ccc(C(=O)O)cc3)ccc21
InChIKey: QCSYBKHFYYISTQ-KPKJPENVSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.49, ALogP 5.48, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): COC(=O)CNCP(=O)(O)O
InChIKey: YYGUXKOBRVTICK-UHFFFAOYSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Tested for the inhibition against Escherichia coli 5-enolpyruvyl-shikimate-3-phosphate synthase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 183.1, ALogP -1.12, HBA 4, HBD 3, PSA 95.86, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NOCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LGGMFKZOGJHXOR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.93, ALogP 5.09, HBA 5, HBD 1, PSA 69.56, QED 0.39
Compound (SMILES): Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1
InChIKey: MYKQSMRXNLBLHU-LFIBNONCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 761.67, ALogP 7.84, HBA 8, HBD 2, PSA 135.64, QED 0.11
Compound (SMILES): CCCCCC1=C(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)Cc2cc(OC)ccc21
InChIKey: FLWSXHIXEGZFCQ-WMJZSHNHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.61, ALogP 6.06, HBA 3, HBD 1, PSA 51.22, QED 0.33
Compound (SMILES): CCCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)sc2cc(OC)ccc12
InChIKey: QRAGRNZNMMERBM-APHAIJBRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 450.65, ALogP 6.58, HBA 4, HBD 1, PSA 51.22, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(N)=O)c1cccc(NC(N)=O)c1
InChIKey: QDOUVRAKYRKUNX-OALUTQOASA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding to phospho-EGFR by ELISA
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 521.47, ALogP 0.82, HBA 6, HBD 7, PSA 223.17, QED 0.2
Compound (SMILES): COc1cc(NC(=O)/C=C/c2cccc(Cl)c2)ccc1-c1cnco1
InChIKey: NNPQRVKLYRVOIL-VMPITWQZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.79, ALogP 4.66, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): COc1ccc(CCNC(=O)C(C)(Cc2c[nH]c3ccccc23)NC(=O)OC2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)cc1
InChIKey: BJABGWNNTUGRHH-LRXLXLKKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 529.68, ALogP 5.39, HBA 4, HBD 3, PSA 92.45, QED 0.35
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1cccc2ccccc12
InChIKey: SLBLGMBJPJLBTA-JYQBMIDVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for inhibition of [3H]pCCK-8 specific binding to cholecystokinin type B receptor in guinea pig brain cortex
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549.72, ALogP 6.53, HBA 3, HBD 3, PSA 83.22, QED 0.23
Compound (SMILES): COc1cc(NC(=O)/C=C/c2c(C)cc(F)cc2C)ccc1-c1cnco1
InChIKey: LIYMSZSRLVPVSH-VOTSOKGWSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 366.39, ALogP 4.76, HBA 4, HBD 1, PSA 64.36, QED 0.66
Compound (SMILES): CCCCN1CCN(CCNC(=O)n2c(=O)n(CC)c3ccccc32)CC1
InChIKey: JKBCNQMGHPFEQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor in guinea pig striatum using [3H]GR-113808 as radioligand
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 373.5, ALogP 1.8, HBA 6, HBD 1, PSA 62.51, QED 0.8
Compound (SMILES): CC(C)(S)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIKey: KNLFTWXLSQFHIO-KIYNQFGBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.42, ALogP 1.17, HBA 4, HBD 3, PSA 86.71, QED 0.72
Compound (SMILES): Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1
InChIKey: OBJKMOWHINYZJR-QGOAFFKASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of [3H]BK (1.0 nM) binding to the human bradykinin receptor B2, expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 712.63, ALogP 6.9, HBA 7, HBD 1, PSA 113.96, QED 0.14
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1
InChIKey: YFMDLMSUZMRKKH-SFQUDFHCSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 698.61, ALogP 6.56, HBA 7, HBD 2, PSA 122.75, QED 0.14
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCC(=O)O)cc(C)nc34)c2Cl)cc1
InChIKey: SXOGLZRMNGKCAB-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]-BK(0.06 nM) to the bradykinin receptor B2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 665.53, ALogP 5.04, HBA 7, HBD 3, PSA 147.16, QED 0.18
Compound (SMILES): CCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)cc(OC)c2ccccc12
InChIKey: FCQUKDMYTSHHFU-PQORCFSTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.59, ALogP 6.13, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): CCCCC1=C(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)CCc2cc(OC)ccc21
InChIKey: ILQOVDVYWSWICA-UEBLJOKOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to platelet activating factor receptor citrate-treated dog blood
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.61, ALogP 6.06, HBA 3, HBD 1, PSA 51.22, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2Cc1ccc(Br)cc1
InChIKey: JZQLIUSRBFSXDQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]-AA (50 uM) was determined
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 492.41, ALogP 6.1, HBA 4, HBD 0, PSA 40.46, QED 0.28
Compound (SMILES): COc1ccc(C(=O)CCCCCCC(=O)Nc2ccccc2N)cc1
InChIKey: PEDLNYIPTFYEHK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Ability to inhibit recombinant human histone deacetylase 1 (HDAC-1).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.45, ALogP 4.44, HBA 4, HBD 2, PSA 81.42, QED 0.38
Compound (SMILES): N[C@@H]1CC(C(=O)O)=C[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: RPEBFFQWTDZBGR-PBXRRBTRSA-N
Target: 3-phosphoshikimate 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6D3
Assay: Potency against EPSP synthase
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 253.15, ALogP -1.43, HBA 5, HBD 5, PSA 150.31, QED 0.38
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: XPEZSTNPEXHVSG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 318.37, ALogP 1.22, HBA 5, HBD 2, PSA 84.32, QED 0.75
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccccc2Cl)ccc1-c1cnco1
InChIKey: MJEXHBRNRUHXHK-RMKNXTFCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.79, ALogP 4.66, HBA 4, HBD 1, PSA 64.36, QED 0.68
Compound (SMILES): O=C(c1ccc(O)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: VBSZHKWUOJGZSD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06211
Assay: Binding to Estrogen receptor- alpha (ER alpha) receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 380.4, ALogP 5.9, HBA 4, HBD 2, PSA 70.67, QED 0.38
Compound (SMILES): COc1cc(NC(=O)/C=C/c2ccccc2F)ccc1-c1cnco1
InChIKey: JLSOXFSZVSZKER-RMKNXTFCSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity of compound was evaluated against the Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.34, ALogP 4.14, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC1=C2NCc3cc(Cl)ccc3[C@@]2(C)CCC1=O
InChIKey: RUKBLWIKFNKEEG-OAHLLOKOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type-1 human steroid 5-alpha-reductase
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 261.75, ALogP 3.34, HBA 2, HBD 1, PSA 29.1, QED 0.78