lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: PNMZQWKBJIQQJL-FAUHKOHMSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47866
Assay: Compound was evaluated for affinity towards Corticotropin releasing factor receptor 2 expressing tissues such as Choroid plexus, blood vessels
Measurement: IC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 4758.52
Compound (SMILES): CCCN(CCC)C1Cc2cccc(OC)c2C1
InChIKey: UJEXCOYXKFZVRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 247.38, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): c1ccc(-c2ncc[nH]2)c(OCC2=NCCN2)c1
InChIKey: SCBRBOJPMMAMHQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 242.28, ALogP 1.46, HBA 4, HBD 2, PSA 62.3, QED 0.85
Compound (SMILES): c1ccc(-c2ccsc2)c(OCC2=NCCN2)c1
InChIKey: IVWFVGKPGDSCOS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 258.35, ALogP 2.8, HBA 4, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): c1ccc(-c2ccns2)c(OCC2=NCCN2)c1
InChIKey: YYCCOIONTNLQAS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 259.33, ALogP 2.19, HBA 5, HBD 1, PSA 46.51, QED 0.92
Compound (SMILES): c1ccc(-c2cc[nH]n2)c(OCC2=NCCN2)c1
InChIKey: YDKBQJBGZGYDNW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 242.28, ALogP 1.46, HBA 4, HBD 2, PSA 62.3, QED 0.85
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2n[nH]cc2c2nc(-c3ccco3)nn12
InChIKey: CSGAYPUTEQNSDK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Tested for inhibitory activity against Adenosine A2b receptor by displacement of [3H]DPCPX expressed in CHO cells; value ranges from 61-80
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.78, ALogP 3.56, HBA 7, HBD 3, PSA 126.03, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: AXXIDQZJAQSNEN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 593.64, ALogP 3.41, HBA 9, HBD 2, PSA 160.42, QED 0.19
Compound (SMILES): Cc1c(C)c2ccc(NCc3ccccc3)cc2oc1=O
InChIKey: ZGGFUBONROMQTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 279.34, ALogP 4.02, HBA 3, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): CC(C)OC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ULZRSAJWZRDSNK-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 3499.45 nM (pChEMBL 5.460000038146973)
Descriptors: MW 439.54, ALogP 2.97, HBA 5, HBD 3, PSA 122.34, QED 0.28
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]1C(=O)O
InChIKey: VTVUYFFDQHWCTJ-WMIMKTLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured against cloned human Opioid receptor delta 1 (wild-type,Wt)
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 680.25, ALogP 1.77, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC(C)(C)c1ccc(C(c2cccc(O)c2)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: PNVIEMCZBRMSPB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for electrically induced smooth muscle contractions from guinea pig ileum expressed in mu opioid receptors
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 414.59, ALogP 5.6, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1
InChIKey: PWNMXPDKBYZCOO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.47, ALogP 2.64, HBA 9, HBD 1, PSA 109.13, QED 0.63
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)CO)CC2)c1
InChIKey: MXUBWWVCAQOBKL-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 34994.52 nM (pChEMBL 4.460000038146973)
Descriptors: MW 523.62, ALogP 0.68, HBA 6, HBD 4, PSA 156.89, QED 0.25
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(S(C)(=O)=O)CC2)c(C(C)C)c1
InChIKey: OBICCCFHLMVXDQ-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 7396.05 nM (pChEMBL 5.130000114440918)
Descriptors: MW 619.85, ALogP 3.33, HBA 6, HBD 3, PSA 153.73, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: NNWWDZVDNSRIDE-UPVQGACJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 521.64, ALogP 2, HBA 5, HBD 4, PSA 145.45, QED 0.26
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCc3ccccc32)c1
InChIKey: WYWGVEORQFXDRM-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 512.64, ALogP 3.99, HBA 4, HBD 3, PSA 116.35, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4cc(Br)c(Br)cc4Br)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: LZFKHGMOYUQWQX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 731.2, ALogP 6.92, HBA 9, HBD 2, PSA 124.4, QED 0.17
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1cccc(C)c1
InChIKey: WPSYNFMKLRQHSU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 562.67, ALogP 3.81, HBA 7, HBD 2, PSA 117.28, QED 0.37
Compound (SMILES): c1cncc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: VARULOWOKPYQRB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): Cc1ccoc1-c1ccccc1OCC1=NCCN1
InChIKey: RKVMBHNDKVMNKU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 2.64, HBA 4, HBD 1, PSA 46.76, QED 0.91
Compound (SMILES): CC(C)OC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: SHSFKTFXOCOVTL-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 550.68, ALogP 3.2, HBA 6, HBD 3, PSA 142.65, QED 0.21
Compound (SMILES): c1ccc(-c2ccoc2)c(OCC2=NCCN2)c1
InChIKey: JJNCVWTXKJXARP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 46.76, QED 0.89
Compound (SMILES): c1c[nH]c(-c2ccccc2OCC2=NCCN2)c1
InChIKey: QLXHLSBDLHEIEV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 241.29, ALogP 2.06, HBA 3, HBD 2, PSA 49.41, QED 0.86
Compound (SMILES): c1ccc(-c2nccs2)c(OCC2=NCCN2)c1
InChIKey: WQQMEKYYFTXIEE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 259.33, ALogP 2.19, HBA 5, HBD 1, PSA 46.51, QED 0.92
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)C1C2
InChIKey: YORGMIJPUNVMJR-YBFXNURJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 367.88, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1ccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)cc1
InChIKey: ABVYYLMONIBFMA-UDWIEESQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.46, ALogP 3.79, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c1
InChIKey: IAGDKMMVEZAZLT-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 470.64, ALogP 3.04, HBA 4, HBD 3, PSA 116.35, QED 0.43
Compound (SMILES): O=c1ccc2ccc(CNc3ccccc3)cc2o1
InChIKey: RNBGTWVGLRVGEY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 251.28, ALogP 3.41, HBA 3, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCOCC2)c1
InChIKey: SKPPMQNXDZMEAM-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.56, ALogP 1.87, HBA 5, HBD 3, PSA 125.58, QED 0.36
Compound (SMILES): c1csc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: NDNJRVYHFSNFBJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 258.35, ALogP 2.8, HBA 4, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): O=c1ccc2ccc(COc3ccccc3)cc2o1
InChIKey: XHVFPHBAWNGYKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 252.27, ALogP 3.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ZOFURDRBEHSXQP-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 39994.47 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.47, ALogP 0.91, HBA 4, HBD 4, PSA 125.14, QED 0.42
Compound (SMILES): Cc1c(C)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2oc1=O
InChIKey: LDMBQQOMIBXVPL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 348.32, ALogP 5.01, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): CNC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIKey: HEMMOZDTACJPMR-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 486.68, ALogP 3.98, HBA 4, HBD 4, PSA 125.14, QED 0.3
Compound (SMILES): Cn1nccc1-c1ccccc1OCC1=NCCN1
InChIKey: OORBCPFAQRRXTM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 256.31, ALogP 1.47, HBA 5, HBD 1, PSA 51.44, QED 0.9
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/C3CC3)C1C2
InChIKey: HSBXJWCCDJBVER-CXUHLZMHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 297.4, ALogP 3.03, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CCC(C)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)O
InChIKey: YFYJTMYWPJCXPG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.67, ALogP 2.82, HBA 6, HBD 5, PSA 154.06, QED 0.28
Compound (SMILES): CC(C)=CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: FKTKRJGYATWTBW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 70-94
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.9, ALogP 5, HBA 8, HBD 2, PSA 115.17, QED 0.36
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CC[C@@H]3CCCC[C@H]32)c1
InChIKey: VWTGJWIWWWDTKN-OUIFVKKZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 504.66, ALogP 3.8, HBA 4, HBD 3, PSA 116.35, QED 0.34
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DYVVYNBTJZDSBC-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.48, ALogP 2.19, HBA 5, HBD 3, PSA 122.34, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCOCC2)cc1
InChIKey: SNFZMGVRIRZHBI-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 51999.6 nM (pChEMBL 4.28000020980835)
Descriptors: MW 430.53, ALogP 1.03, HBA 5, HBD 3, PSA 125.58, QED 0.45
Compound (SMILES): CCOC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(C)CC
InChIKey: CLNVJQAYQULTSY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.72, ALogP 3.3, HBA 7, HBD 4, PSA 143.06, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)cc1
InChIKey: COQSTSHBKJCQJR-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 70957.78 nM (pChEMBL 4.150000095367432)
Descriptors: MW 442.59, ALogP 2.43, HBA 4, HBD 3, PSA 116.35, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCC2)cc1
InChIKey: UMVFELAMFJYVHP-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 76032.63 nM (pChEMBL 4.119999885559082)
Descriptors: MW 414.53, ALogP 1.79, HBA 4, HBD 3, PSA 116.35, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CC=C(C)C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: AISZDPKOHKVRLJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from Adenosine A2b receptor expressed in CHO cells; range 52-65
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.48, ALogP 4.35, HBA 9, HBD 2, PSA 124.4, QED 0.36
Compound (SMILES): Cc1ccc(-c2ccccc2OCC2=NCCN2)s1
InChIKey: OFXJYEGXFRBSGZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 272.37, ALogP 3.1, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(I)c3)C1C2
InChIKey: JTZKNEJWQJLWTH-YBFXNURJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 459.33, ALogP 4.39, HBA 3, HBD 1, PSA 40.54, QED 0.54
Compound (SMILES): Cc1c(C)c2cc(O)c(OCc3ccccc3)cc2oc1=O
InChIKey: ANQNIWQPMNBAFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 296.32, ALogP 3.69, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1
InChIKey: YKJYKKNCCRKFSL-RDBSUJKOSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1481 nM (pChEMBL 5.829999923706055)
Descriptors: MW 265.31, ALogP 0.5, HBA 5, HBD 2, PSA 67.79, QED 0.78
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: WWJQYDAINIQCOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for binding affinity against cloned human 5-HT1D beta receptor expressed in CHO-K1 cells.
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 392.44, ALogP 4.06, HBA 4, HBD 1, PSA 62.4, QED 0.52
Compound (SMILES): CC(C)OC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: QANKSDVNEIMBIU-AHWVRZQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 15995.58 nM (pChEMBL 4.800000190734863)
Descriptors: MW 550.68, ALogP 3.2, HBA 6, HBD 3, PSA 142.65, QED 0.21
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(=O)c(O)cc1[C@@H](NC(C)=O)CC2
InChIKey: PRGILOMAMBLWNG-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.42, ALogP 2.57, HBA 6, HBD 2, PSA 94.09, QED 0.84
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(O)cc12
InChIKey: CWMOGUBWVJQDSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor alpha expressed in HEK 293 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 260.38, ALogP 3.54, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CN(C)CCc1cccnc1
InChIKey: DZOSVKUXMNMXTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 150.22, ALogP 1.19, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: RCMQHQAAIDPTGY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 592.65, ALogP 3.12, HBA 8, HBD 3, PSA 177.21, QED 0.16
Compound (SMILES): c1coc(-c2ccccc2OCC2=NCCN2)c1
InChIKey: MXSYQDRTCADVLB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 242.28, ALogP 2.33, HBA 4, HBD 1, PSA 46.76, QED 0.89
Compound (SMILES): c1ccc(-c2ccncn2)c(OCC2=NCCN2)c1
InChIKey: XETSZHAOODKPNL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 59.4, QED 0.9
Compound (SMILES): c1ccc(-c2cnccn2)c(OCC2=NCCN2)c1
InChIKey: IJLWJFGTCGYKBI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 59.4, QED 0.9
Compound (SMILES): c1cnc(-c2ccccc2OCC2=NCCN2)nc1
InChIKey: QFTZHTMOMYVJRT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Activation of recombinant human adrenergic, alpha-1D receptor expressed in rat-1 fibroblasts assayed via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 1.52, HBA 5, HBD 1, PSA 59.4, QED 0.9
Compound (SMILES): NCCc1c[nH]c2ccc(OS(=O)(=O)C(F)(F)F)cc12
InChIKey: GUJBOPKUKWHUKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Compound was tested for binding affinity against cloned human 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 308.28, ALogP 1.9, HBA 4, HBD 2, PSA 85.18, QED 0.67
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: NXVHWZWNOYBQDB-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 41020.41 nM (pChEMBL 4.389999866485596)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCC2
InChIKey: XQVDQBUDJDSCEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human supersomes MAOB
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 292.33, ALogP 3.86, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): COC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JJLGAHCDPYFKAX-AYCKEJKLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 57942.87 nM (pChEMBL 4.239999771118164)
Descriptors: MW 536.65, ALogP 2.81, HBA 6, HBD 3, PSA 142.65, QED 0.23
Compound (SMILES): CC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VXCUALOQISCVQB-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 41975.9 nM (pChEMBL 4.380000114440918)
Descriptors: MW 478.62, ALogP 3.27, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: WDOCBIHNYYQINH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.34, ALogP 2.06, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): N[C@H](C(=O)O)[C@H]1[C@@H](O)[C@@H]1C(=O)O
InChIKey: LGSORWLWDBCUMM-NTAGLIMJSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Metabotropic glutamate receptor 3 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 175.14, ALogP -1.91, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): N[C@@H](C(=O)O)[C@@H]1[C@H](O)[C@H]1C(=O)O
InChIKey: LGSORWLWDBCUMM-XHGCLVTGSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards metabotropic glutamate receptor 2 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 175.14, ALogP -1.91, HBA 4, HBD 4, PSA 120.85, QED 0.4
Compound (SMILES): CC(=O)N1CCCC(COc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)C1
InChIKey: NSVGIITTZNEHBU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in human platelets
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 491.59, ALogP 4.09, HBA 5, HBD 0, PSA 79.39, QED 0.63
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIKey: VTDRFBDVHAQBEB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in human platelets.
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 451.52, ALogP 3.35, HBA 5, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): N=C(N)c1ccc(/C=C/c2ccc(C(=N)N)cc2)cc1
InChIKey: MMURVNDSFNJHAM-OWOJBTEDSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Binding affinity to His6x-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using fluorescein-labeled H4(1-11) peptide by spectrofluorimeter analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 264.33, ALogP 2.43, HBA 2, HBD 4, PSA 99.74, QED 0.39
Compound (SMILES): Cn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 166.14, ALogP -1.05, HBA 4, HBD 2, PSA 83.54, QED 0.52
Compound (SMILES): CC(C)(CO)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2ccccc2)n1
InChIKey: YXXYKDWUAWKVIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha (constant fit)
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.64, ALogP 4.65, HBA 7, HBD 3, PSA 100.88, QED 0.29
Compound (SMILES): CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2
InChIKey: XDJOJDHEYDJBLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase of bovine erythrocytes
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): N[C@H](C(=O)O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: IJVMOGKBEVRBPP-ZETCQYMHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Metabotropic glutamate receptor 3 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.18, ALogP 0.17, HBA 4, HBD 4, PSA 137.92, QED 0.59
Compound (SMILES): CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2
InChIKey: RROMZQOFYWOWAP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)NCc4ccccc43)CC2)cc1
InChIKey: ARYCLQZCSNCCEN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in human platelets.
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 450.54, ALogP 2.93, HBA 4, HBD 2, PSA 90.98, QED 0.63
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)CC1
InChIKey: UQJLIMBRSSQCGI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginine vasopressin) from specific binding sites in human platelets
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 477.56, ALogP 3.84, HBA 5, HBD 0, PSA 79.39, QED 0.67
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2
InChIKey: UKCBMHDZLYYTMI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei recombinant Trypanothione reductase assessed as decrease in (T[SH]2) formation using trypanothione disulfide as substrate after 15 mins by colorimetric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCn3ccnc3)c3ccccc23)cc1
InChIKey: FJPAWJIHSPCJMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 508.63, ALogP 6.55, HBA 6, HBD 2, PSA 86, QED 0.26
Compound (SMILES): OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.39, ALogP 0.45, HBA 8, HBD 6, PSA 139.84, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(-c2cccc(N)c2)n1
InChIKey: CKKYQUBTMVTTRV-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.66, ALogP 5.26, HBA 7, HBD 3, PSA 106.67, QED 0.28
Compound (SMILES): COC(=O)N[C@@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-OAQYLSRUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1
InChIKey: MXWDSZWTBOCWBK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H Epoxide Hydrolase expressed in Escherichia coli BL21 (DE3) pLysS preincubated for 10 mins followed by addition of LTA4 as substrate measured after 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 307.39, ALogP 1.94, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CCC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2
InChIKey: TUVOGCOVFCKQFT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Compound was evaluated for the inhibition of acetylcholinesterase activity from bovine erythrocytes after 0 minutes of incubation
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 282.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
InChIKey: VTGBZWHPJFMTKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.51, ALogP 5.52, HBA 4, HBD 2, PSA 77.24, QED 0.44
Compound (SMILES): c1ccc(CCCNCCCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: DKFCKRNSTGLFQA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 416.61, ALogP 5.38, HBA 3, HBD 2, PSA 33.29, QED 0.33
Compound (SMILES): CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: MGVRNMUKTZOQOW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.22, ALogP 3.03, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): C[C@@H]1CN(CCCc2ccccc2)[C@@H](C)CN1
InChIKey: GFDDXUQTWACMNH-KGLIPLIRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 232.37, ALogP 2.3, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N(C)CCc1ccccn1)Cc1ccccc1
InChIKey: FTOFUXGQJCLRCU-UOXQYSJJSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory concentration against rat plasma renin at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 705.97, ALogP 4.74, HBA 8, HBD 4, PSA 144.75, QED 0.14
Compound (SMILES): CCN(CC)CCc1c[nH]c2cccc(O)c12
InChIKey: OHHYMKDBKJPILO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Evaluated for the binding constant at [3H]8-OH-DPAT-labeled human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 232.33, ALogP 2.76, HBA 2, HBD 2, PSA 39.26, QED 0.83
Compound (SMILES): CCN(CC)CCc1c[nH]c2cc(F)ccc12
InChIKey: RPWUTEXLVPDNEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Evaluated for the binding constant at [3H]8-OH-DPAT-labeled human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 234.32, ALogP 3.19, HBA 1, HBD 1, PSA 19.03, QED 0.84
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccccc12
InChIKey: LSSUMOWDTKZHHT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Evaluated for the binding constant at [3H]8-OH-DPAT-labeled human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 216.33, ALogP 3.05, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): c1ccc(CCCN2CCNCC2)cc1
InChIKey: LOJCUYCKDGYLJH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 204.32, ALogP 1.52, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
InChIKey: LTZHSBVHIKMMIM-GZHXFNRCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.43, ALogP 4.43, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): c1ccc(CCCN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NTNUZVAWJJOFJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 322.5, ALogP 3.87, HBA 2, HBD 0, PSA 6.48, QED 0.73
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCCCC1
InChIKey: UPBDZILZTPVMPX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.32, ALogP 4.34, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NNPGQYMXSXYOPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT reuptake at rat serotonin transporter
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 578.65, ALogP 6.77, HBA 4, HBD 0, PSA 24.94, QED 0.17
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: ZGCGQHXDUDCCCX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 542.33, ALogP 4.98, HBA 4, HBD 3, PSA 68.87, QED 0.25
Compound (SMILES): COc1cc2c(CCN(C)C)c[nH]c2cc1F
InChIKey: OYPGINCEFFIAET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Evaluated for the binding constant at [3H]8-OH-DPAT-labeled human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 236.29, ALogP 2.42, HBA 2, HBD 1, PSA 28.26, QED 0.88
Compound (SMILES): CCN(CC)CCc1c[nH]c2ccc(OC)cc12
InChIKey: KGDVJQQWCDDEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Evaluated for the binding constant at [3H]8-OH-DPAT-labeled human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 246.35, ALogP 3.06, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1CCCc1ccccc1
InChIKey: XFHMIYUKNNXRRC-FTJBHMTQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor using radioligand ([3H](+)-pentazocine) binding assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 442.65, ALogP 5.82, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): CC(C)Nc1ccc(-c2cc(N)cc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: RSRFHMTXQRECCQ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of recombinant human Tissue factor/factor 7a using N-methylsulfonyl-D-phe-gly-arg-p-nitroaniline as substrate assessed as release of p-nitroaniline after 60 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.54, ALogP 2.1, HBA 7, HBD 6, PSA 165.04, QED 0.18
Compound (SMILES): CN1CCCC[C@H]1[C@H]1CCc2ccc(O)cc2O1
InChIKey: BWEKAFCCTNIBFD-UONOGXRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Receptor activation after 100 uM application and 300 uM of ACh for Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
InChIKey: RCOGIBMVENMBNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Dissociation constant at Tm against human Mitogen-activated protein kinase p38 alpha
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChIKey: HRRBJVNMSRJFHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 392.5, ALogP 3.41, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3cccnc3)c3ccccc23)cc1
InChIKey: PQRNFUISVXRWPF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.65, ALogP 7.29, HBA 5, HBD 2, PSA 81.07, QED 0.24
Compound (SMILES): COC(=O)N[C@H]1Cc2ccc(NC(=O)c3cccc(C)c3-c3ccc(C(F)(F)F)cc3)cc2C1
InChIKey: JKHYOWBRQRJSTQ-NRFANRHFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 468.48, ALogP 5.76, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CC/C=C\C#N)[C@H]3CC[C@]12C
InChIKey: PIKMPFHAGPWQAM-KLWPKOLZSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Compound was evaluated for the inhibition of Cdc25A phosphatase by using fluorescein diphosphate as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.65, ALogP 7.07, HBA 3, HBD 0, PSA 50.09, QED 0.32
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](NCc2ccccn2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIKey: VFQLHOJNCNGPIK-SANMLTNESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.55, ALogP 6.59, HBA 3, HBD 2, PSA 54.02, QED 0.31