lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)NC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: KVQLZXBEOFLUBY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 630.72, ALogP 6.62, HBA 7, HBD 2, PSA 92.67, QED 0.17
Compound (SMILES): CCC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)NC(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: AOSUFTVXIKYDQL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 642.77, ALogP 7.18, HBA 6, HBD 2, PSA 83.44, QED 0.16
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIKey: SCXSQUUTGCWHFU-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): O=C1Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(=O)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2C1=O
InChIKey: BJBYRXGOEDKOAM-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 557.57, ALogP 4.6, HBA 7, HBD 4, PSA 142.28, QED 0.2
Compound (SMILES): O=Nc1c(O)[nH]c2ccc(N[C@H](COc3cncc(-c4ccc5[nH]c(O)c(N=O)c5c4)c3)Cc3c[nH]c4ccccc34)cc12
InChIKey: KPXPSKBWAHQVIE-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 587.6, ALogP 7.5, HBA 9, HBD 6, PSA 180.84, QED 0.09
Compound (SMILES): N#CCn1c(O)nc2ccc(N[C@H](COc3cncc(-c4ccc5nc(O)n(CC#N)c5c4)c3)Cc3c[nH]c4ccccc34)cc21
InChIKey: AJYZQOMQGGLEQZ-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 609.65, ALogP 5.49, HBA 11, HBD 4, PSA 173.62, QED 0.16
Compound (SMILES): CCC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: XVKFSUSKDHLMBF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 627.76, ALogP 7.88, HBA 6, HBD 1, PSA 71.41, QED 0.15
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: UUQOPEBRBPSXOI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 641.78, ALogP 8.12, HBA 6, HBD 1, PSA 71.41, QED 0.15
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccccc3C(F)(F)F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: AWCWLTHIBISEME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 578.59, ALogP 3.73, HBA 6, HBD 3, PSA 138.09, QED 0.31
Compound (SMILES): COC[C@H](C)Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccc(F)cc2)n1
InChIKey: QEJUIINWBWSIHM-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.88, ALogP 5.09, HBA 5, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): COC[C@H](C)Nc1nccc(N(C(=O)Nc2ccccc2C)c2ccc(F)cc2)n1
InChIKey: TXNQVNJLHSCOLW-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 409.47, ALogP 4.74, HBA 5, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): N#Cc1cccc(-c2ccc(C(CCC(=O)Nc3ccc(F)c(F)c3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: MEPGHLHRKRNELB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 549.67, ALogP 7.92, HBA 3, HBD 1, PSA 56.13, QED 0.23
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)NCc2cccs2)CC1
InChIKey: SICAXKZLNAOVKP-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 618.59, ALogP 3.17, HBA 7, HBD 4, PSA 132.69, QED 0.26
Compound (SMILES): Cc1ccccc1NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
InChIKey: PPCPVLQVSOIYPO-GIIGEWEBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.5, ALogP 1.92, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): Cc1cccc(NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]2CCOC2O)c1
InChIKey: MUQKOSNMCFJBGS-GIIGEWEBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.5, ALogP 1.92, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)CC2CC3CCC2C3)CC1
InChIKey: ZMBGSOLROXLEAB-WCINTBDISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.7, ALogP 3.53, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): CN(C(=O)Nc1c(Cl)cccc1Cl)c1cc(Nc2ccc(F)cc2)ncn1
InChIKey: BLYNKZZTZOUBKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 406.25, ALogP 5.33, HBA 4, HBD 2, PSA 70.15, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4cc(F)cc(F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: FJLGKUVQHVCSRB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 513.63, ALogP 7.2, HBA 3, HBD 1, PSA 56.13, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(F)F)c(C#N)c2)s1
InChIKey: ADFZDDOZOYZYOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 429.45, ALogP 4.71, HBA 6, HBD 1, PSA 96.1, QED 0.56
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C#N)c2)n1
InChIKey: HTJYQFNFGMOXCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.37, ALogP 5.47, HBA 6, HBD 1, PSA 109.24, QED 0.43
Compound (SMILES): CC(C)(Cc1ccccc1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: VAZIRCJVSIHJCE-RNWYOQHESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 530.67, ALogP 6.48, HBA 4, HBD 3, PSA 93.03, QED 0.2
Compound (SMILES): CC(C)(Cc1cc[nH]c1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: KKIXJJBSHVMTCC-YJJLJQPASA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.65, ALogP 5.81, HBA 4, HBD 4, PSA 108.82, QED 0.2
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: VNABIAHDXXGREU-KAWNSFPOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 569.71, ALogP 6.96, HBA 4, HBD 4, PSA 108.82, QED 0.15
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CNCc3ccccc3)c2c1=O
InChIKey: OIBUEABKOSYMBA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 568.7, ALogP 6.26, HBA 8, HBD 1, PSA 78.79, QED 0.19
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2F)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: BHZJFQNYKUBEDC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.69, ALogP 6.73, HBA 7, HBD 0, PSA 60.77, QED 0.17
Compound (SMILES): O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3ccccc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)[N-]1.[Na+]
InChIKey: SKNBHKCFXKDFCD-VROPFNGYSA-M
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.6, ALogP 2.72, HBA 6, HBD 3, PSA 138.09, QED 0.35
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccccc3F)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: XKRAIYVCHTUOQL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.59, ALogP 2.86, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): CCCCC12CCC(=O)C(CCC)=C1c1ccc(O)cc1C2
InChIKey: UZDRXGWOSNDZDM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 298.43, ALogP 5.04, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCCCC1=C2c3ccc(O)cc3CC2(CCCC)CCC1=O
InChIKey: OPGFNEMXUAVHOH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.45, ALogP 5.43, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): CCCCC12CCC(=O)C(c3ccco3)=C1c1ccc(O)cc1C2
InChIKey: ZUMQFABIHNHCCM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 322.4, ALogP 4.99, HBA 3, HBD 1, PSA 50.44, QED 0.86
Compound (SMILES): COC[C@H](C)Nc1nccc(N(C(=O)Nc2ccccc2F)c2ccc(F)cc2)n1
InChIKey: RKPATYXRNQVTNG-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 413.43, ALogP 4.57, HBA 5, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): COC[C@H](C)Nc1nccc(N(C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccc(F)cc2)n1
InChIKey: XCXLTPGCACJWPS-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.44, ALogP 5.45, HBA 5, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNC(=O)Cc2cccs2)CC1
InChIKey: YOTZKWUXYMZEMJ-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 603.58, ALogP 3.03, HBA 7, HBD 3, PSA 120.66, QED 0.31
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cccc2Cl)n1-c1cccc(C(=O)O)c1
InChIKey: JWILKHOIFOZOIW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 514.78, ALogP 7.28, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncccc2CNCC(F)(F)F)CC1
InChIKey: GMHMYSNPIGWDDG-HXUWFJFHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 561.44, ALogP 2.77, HBA 6, HBD 3, PSA 103.59, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)C3CCCCC3)C2=O)CC1
InChIKey: QWILWYRTJFBACP-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.61, ALogP 2.42, HBA 6, HBD 1, PSA 82.19, QED 0.44
Compound (SMILES): Cc1ccc(NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]2CCOC2O)cc1
InChIKey: KUPWSILNHRPTBL-GIIGEWEBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.5, ALogP 1.92, HBA 4, HBD 4, PSA 82.62, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: DKFCPXITENXQLV-RNYRYNLVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.73, ALogP 3.92, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(-n4cccn4)c3n2)CC1
InChIKey: CAVSFHXWRJHLEI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.5, ALogP 3.16, HBA 7, HBD 0, PSA 50.83, QED 0.51
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC(F)(F)F)c(C#N)c2)s1
InChIKey: FKHLQVOCWQEMTI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.44, ALogP 5.01, HBA 6, HBD 1, PSA 96.1, QED 0.55
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OCC(F)(F)F)c(C#N)c2)n1
InChIKey: OSCNJELCHLTPPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.37, ALogP 4.54, HBA 6, HBD 1, PSA 109.24, QED 0.58
Compound (SMILES): CC(C)(Cc1cccnc1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: ZHKRPLLAQFFFFA-ZGAORZAOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 531.66, ALogP 5.88, HBA 5, HBD 3, PSA 105.92, QED 0.22
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2sc(-c3ccc(OC)cc3)c(CN(Cc3ccccc3)C(C)=O)c2c1=O
InChIKey: KMPPRQRJDKJLIO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 610.73, ALogP 6.52, HBA 8, HBD 0, PSA 87.07, QED 0.16
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)ccc2F)CC1
InChIKey: OICWCVOOUHNWCL-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): CCOC(=O)c1cn(Cc2cccc(F)c2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: PCSCULKWGQNCKH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 570.69, ALogP 6.73, HBA 7, HBD 0, PSA 60.77, QED 0.17
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccc(N)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: LITCGMRXTFPHQC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 537.69, ALogP 6.17, HBA 7, HBD 1, PSA 77.56, QED 0.18
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: RNRQTNIFZXXHQT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 528.59, ALogP 2.86, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: WJRHNFYXCFLTKZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 528.59, ALogP 2.86, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): CCCCC12CCC(=O)C(c3cccs3)=C1c1ccc(O)cc1C2
InChIKey: LPDMMXAJXUHKPL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activity at human ERbeta transfected in HEK293 cells assessed as transactivation of alkaline phosphatase reporter gene
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.47, ALogP 5.46, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C1Cc2ccc(N[C@H](COc3cncc(-c4ccc5c(n4)NC(=O)C5)c3)Cc3c[nH]c4ccccc34)nc2N1
InChIKey: SDJPEOGMLDYHSV-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 531.58, ALogP 4.11, HBA 7, HBD 4, PSA 133.92, QED 0.24
Compound (SMILES): C[C@H](Nc1nccc(N(C(=O)Nc2ccccc2Cl)c2ccc(F)cc2)n1)c1ccccc1
InChIKey: VSUIKLZOAFJXHC-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.93, ALogP 6.81, HBA 4, HBD 2, PSA 70.15, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2ccc(C(F)(F)F)cc2F)n1-c1cccc(C(=O)O)c1
InChIKey: CUOFEIQJWDSTDD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 548.33, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(Br)ccc2OCc2c(F)cccc2C(F)(F)F)n1-c1cccc(C(=O)O)c1
InChIKey: XJLIURUYYZMAOO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of [3H]PGE2 binding to EP1 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 548.33, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCNCC3)cc2)c1
InChIKey: VYAXNDGTGFRSTP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 473.98, ALogP 5.72, HBA 4, HBD 3, PSA 76.53, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1
InChIKey: QWILWYRTJFBACP-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.61, ALogP 2.42, HBA 6, HBD 1, PSA 82.19, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)c3ccccc3)C2=O)CC1
InChIKey: APBHMBAGFHTKLE-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.57, ALogP 2.15, HBA 6, HBD 1, PSA 82.19, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CCCN2C(=O)CC2CC3CCC2C3)CC1
InChIKey: ZMBGSOLROXLEAB-KHYUUSJJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.7, ALogP 3.53, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: SVHPMIZTMLNADU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 547.53, ALogP 6.99, HBA 4, HBD 2, PSA 68.16, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3c(-n4cccn4)cccc3n2)CC1
InChIKey: BZHJMSJFFNOURP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 388.48, ALogP 2.85, HBA 7, HBD 0, PSA 50.83, QED 0.53
Compound (SMILES): Cn1cc(C[C@H](N)COc2cncc(-c3ccc4cnccc4c3)c2)c2ccccc21
InChIKey: NTDLOJYCKUXIBP-QHCPKHFHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 408.51, ALogP 4.74, HBA 5, HBD 1, PSA 65.96, QED 0.44
Compound (SMILES): CC(C)(Cc1ccccn1)C1C(=O)Nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc21
InChIKey: BTXOZSOPQCVUNK-ACXKHFGCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 531.66, ALogP 5.88, HBA 5, HBD 3, PSA 105.92, QED 0.22
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2)c2sc(-c3ccc(OC)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: CSXIVPZQMMASFG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.7, ALogP 6.6, HBA 7, HBD 0, PSA 60.77, QED 0.18
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1Cl
InChIKey: INJKUEAWCDOGAY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 435.85, ALogP 3.96, HBA 8, HBD 0, PSA 83.02, QED 0.42
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccccc3Cl)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: JIMINBGQNCMUIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 545.04, ALogP 3.37, HBA 6, HBD 3, PSA 138.09, QED 0.33
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Cl)c2)n1
InChIKey: HNLLGNJHYQMYEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
InChIKey: MQPIEJGFUCJWGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 524.62, ALogP 3.02, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): Oc1nc2cc(N[C@H](COc3cncc(-c4ccc5[nH]c(O)nc5c4)c3)Cc3c[nH]c4ccccc34)ccc2[nH]1
InChIKey: TZIYTHQTGZXFMI-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 531.58, ALogP 5.5, HBA 7, HBD 6, PSA 147.76, QED 0.15
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(OCCc3ccccc3)c2)n1
InChIKey: CQTKZKMYNSGRDZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 23550 nM (pChEMBL 4.630000114440918)
Descriptors: MW 332.4, ALogP 4.26, HBA 3, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1
InChIKey: XKEDZOVPVFTUBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of LPS-stimulated TNFalpha production in human THP1 cells
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 441.89, ALogP 5.23, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@H]1CCOC1O
InChIKey: QHZOMDFYCYONFD-QNIGDANOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.41, ALogP 0.35, HBA 5, HBD 3, PSA 104.73, QED 0.68
Compound (SMILES): N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: OKZJGDJSXQYNID-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 542.1, ALogP 7.38, HBA 4, HBD 2, PSA 67.74, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=S)Nc1ccc(F)cc1)C(=O)N[C@H]1CCOC1O
InChIKey: CLGUIQLWQLYCGX-ADTLFGHVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.46, ALogP 1.75, HBA 4, HBD 4, PSA 82.62, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: VDXRQLKUIDYFID-JVLTXYAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 496.65, ALogP 2.67, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIKey: QJZONTFPLHEGKF-QKVJFSOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.69, ALogP 3.06, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=S)Nc1ccc(C#N)cc1)C(=O)N[C@H]1CCOC1O
InChIKey: NAUQJDTWGGSDSW-GIIGEWEBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.48, ALogP 1.48, HBA 5, HBD 4, PSA 106.41, QED 0.56
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4cc(Cl)cc(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: FKTRDONUASUZHX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 546.54, ALogP 8.23, HBA 3, HBD 1, PSA 56.13, QED 0.32
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4cc(Br)ccc4n3)CC2)cc1Cl
InChIKey: RGMLMPPJETZGOG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 440.17, ALogP 4.73, HBA 4, HBD 0, PSA 23.78, QED 0.59
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(NCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: CMJMDFJQANEZRN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 581.08, ALogP 7.36, HBA 4, HBD 2, PSA 68.16, QED 0.31
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OCC3CC3)c(C#N)c2)s1
InChIKey: YIWIKJGSCCIQEF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 419.51, ALogP 4.86, HBA 6, HBD 1, PSA 96.1, QED 0.56
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1n[nH]c2ccccc12
InChIKey: TWJUFZKEWNZWDF-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 395.47, ALogP 4.12, HBA 5, HBD 2, PSA 89.71, QED 0.45
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1csc2ccccc12
InChIKey: STTIHBUEHJFGEV-QFIPXVFZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.53, ALogP 5.46, HBA 5, HBD 1, PSA 61.03, QED 0.4
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccccc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: COHWEVSELQDEED-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 596.82, ALogP 4.57, HBA 6, HBD 0, PSA 91.83, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: WNZHRRNVSJJMRG-BXXNOCLASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to monkey anterior pituitary LHRH receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1125.26
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1OC
InChIKey: BRNNWQGRVMEXRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.56, ALogP 4.99, HBA 8, HBD 1, PSA 86.48, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1
InChIKey: UCMYSEIPKICNET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.41, ALogP 3.39, HBA 6, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): Cc1csc(NC(=O)c2cccnc2)n1
InChIKey: YSOCMISXIIJOAB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 219.27, ALogP 2.1, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Cl)c2)n1
InChIKey: MXGUAAMFCPDOEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity against mGluR5 expressed in CHO cells assessed as inhibition of agonist-induced phosphoinositide hydrolysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 252.73, ALogP 3.36, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)c1
InChIKey: SXGDVRXCZSTLAD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 524.62, ALogP 3.02, HBA 6, HBD 3, PSA 138.09, QED 0.34
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)c2ccccc2)cn3Cc2c(F)cccc2F)cc1
InChIKey: PKHQDJJYFJGXHT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 675.8, ALogP 8.51, HBA 6, HBD 1, PSA 71.41, QED 0.14
Compound (SMILES): CCCC[C@@]12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: BLNDUDURVVLSLJ-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 270.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): N#CCn1c(O)nc2cc(N[C@H](COc3cncc(-c4ccc5c(c4)nc(O)n5CC#N)c3)Cc3c[nH]c4ccccc34)ccc21
InChIKey: CZTOFPMYMCZRFR-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 609.65, ALogP 5.49, HBA 11, HBD 4, PSA 173.62, QED 0.16
Compound (SMILES): O=S1(=O)Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)NS(=O)(=O)N5)c3)Cc3c[nH]c4ccccc34)cc2N1
InChIKey: VNLLALPIZGAWOM-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 603.69, ALogP 4.5, HBA 7, HBD 6, PSA 166.34, QED 0.15
Compound (SMILES): CC1(C)C(=O)Nc2ccc(N[C@H](COc3cncc(-c4ccc5c(c4)C(C)(C)C(=O)N5)c3)Cc3c[nH]c4ccccc34)cc21
InChIKey: BFSKCZOPLXJESU-VWLOTQADSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 585.71, ALogP 6.79, HBA 5, HBD 4, PSA 108.14, QED 0.16
Compound (SMILES): CC(C)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: ZPOHWIIFZLLEPQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 643.8, ALogP 7.97, HBA 6, HBD 2, PSA 74.57, QED 0.15
Compound (SMILES): CNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: YEVRFOQFAUPFAJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of LHRH-stimulated arachidonic acid release in CHO cells expressing human LHRH receptor
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 628.75, ALogP 7.28, HBA 6, HBD 2, PSA 83.44, QED 0.16
Compound (SMILES): COc1cccc(S(=O)(=O)NC(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)c1
InChIKey: YGFRTSPJHCKERI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 540.62, ALogP 2.72, HBA 7, HBD 3, PSA 147.32, QED 0.31
Compound (SMILES): CCCCNC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: LQVAVRLYUJNATG-OALUTQOASA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.6, ALogP 2.14, HBA 5, HBD 3, PSA 121.44, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(F)cc4[nH]3)C3CCN(CC4CC4)CC3)cc2)c1
InChIKey: IFIJZCFVDUUXOH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 528.08, ALogP 6.85, HBA 4, HBD 2, PSA 67.74, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIKey: QJZONTFPLHEGKF-KAQSQBPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from serotonin 5HT1A receptor in rat brain hippocampus
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.69, ALogP 3.06, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): COc1ccc(NC(=S)N[C@@H](CC(C)C)C(=O)N[C@H]2CCOC2O)cc1
InChIKey: YAUDZYNSQJEHOB-GIIGEWEBSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.5, ALogP 1.62, HBA 5, HBD 4, PSA 91.85, QED 0.53
Compound (SMILES): CN1CCN(c2ccc3nc(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)cn3n2)CC1
InChIKey: VSESOHHTOBROFA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 460.41, ALogP 3.11, HBA 7, HBD 0, PSA 43.15, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(C#N)c3n2)CC1
InChIKey: VXHLHYPOHKQMNB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.45, ALogP 2.85, HBA 6, HBD 0, PSA 56.8, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(Cl)c4)CCN(C4CCCC4)CC3)cc2)c1
InChIKey: XIWVUFWFJPGJBC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 530.09, ALogP 7.71, HBA 3, HBD 1, PSA 56.13, QED 0.34
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(Br)c2)n1
InChIKey: DXNNAWYNODHJCC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.31, ALogP 5.28, HBA 5, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): CCC(C)Oc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N
InChIKey: NPEUYVBRKRXYBP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 421.52, ALogP 5.25, HBA 6, HBD 1, PSA 96.1, QED 0.53
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1ccc2ccccc2c1
InChIKey: ITJZTJQKJMPXAO-SANMLTNESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 405.5, ALogP 5.4, HBA 4, HBD 1, PSA 61.03, QED 0.41
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnccc3c2)c1)Cc1cnc2ccccc2c1
InChIKey: XUWKMEBHOZHGMG-DEOSSOPVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 in presence of 10 uM ATP
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 406.49, ALogP 4.79, HBA 5, HBD 1, PSA 73.92, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=N\c1cccc(Cl)c1Cl
InChIKey: AUBZCTXOLGPERG-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: Displacement of [125I]galanin from human GAL3
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 291.14, ALogP 4.07, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4cc(F)ccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: PHSOEODFQHNVCE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 604.69, ALogP 4.52, HBA 6, HBD 3, PSA 138.09, QED 0.24
Compound (SMILES): N#Cc1ccc2[nH]c(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: MVJVTJMEHPNMCJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 611.71, ALogP 4.25, HBA 7, HBD 3, PSA 161.88, QED 0.24
Compound (SMILES): O=C1CC(c2ccc(CC(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)c3nc4cc(Cl)ccc4[nH]3)cc2)S(=O)(=O)N1
InChIKey: AWCLHLGSQOIWDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 621.14, ALogP 5.04, HBA 6, HBD 3, PSA 138.09, QED 0.22
Compound (SMILES): COC(=O)c1ccc2[nH]c(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: XNESRZBWFVZRNF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 644.73, ALogP 4.17, HBA 8, HBD 3, PSA 164.39, QED 0.2
Compound (SMILES): Cc1ccc2[nH]c(C(Cc3ccc(C4CC(=O)NS4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: WBFSLPGSZYZBQC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 600.72, ALogP 4.69, HBA 6, HBD 3, PSA 138.09, QED 0.24
Compound (SMILES): CCc1c(C)[nH]c(CC(C)(C)C2C(=O)Nc3ccc(-c4cncc(OC[C@@H](N)Cc5c[nH]c6ccccc56)c4)cc32)c1C
InChIKey: FQANANWHOBZDJS-KAWNSFPOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 in presence of 5 uM ATP
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 575.76, ALogP 6.99, HBA 4, HBD 4, PSA 108.82, QED 0.14
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(F)c2)CC1
InChIKey: WBZBAOVCJATDCS-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 614.81, ALogP 4.71, HBA 6, HBD 0, PSA 91.83, QED 0.31
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccc(F)cc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: HEQNNPHUJZSSCR-HKBQPEDESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 614.81, ALogP 4.71, HBA 6, HBD 0, PSA 91.83, QED 0.31
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cccc(Cl)c2)CC1
InChIKey: KDZIBHRPMCHQOB-WJOKGBTCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 631.26, ALogP 5.22, HBA 6, HBD 0, PSA 91.83, QED 0.29
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2ccc(F)c(F)c2)CC1
InChIKey: HVNVMPKJCJCVHJ-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2ccc(OC)cc2)c2ccc(S(C)(=O)=O)cc2)CC1
InChIKey: MFRAZCUYDKFADY-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1-alpha to human recombinant CCR5 expressed in CHO cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 626.84, ALogP 4.58, HBA 7, HBD 0, PSA 101.06, QED 0.29