lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c3cc(Cl)ccc32)cc1
InChIKey: PSPFYELIQHPVPR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 4482 nM (pChEMBL 5.348999977111816)
Descriptors: MW 522.35, ALogP 8.74, HBA 3, HBD 1, PSA 51.46, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
InChIKey: ZCOIULDIACLZDQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 483.49, ALogP 7.45, HBA 4, HBD 1, PSA 60.69, QED 0.32
Compound (SMILES): CN(C)c1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: IBLISPOQVZVSMS-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.46, ALogP 5.11, HBA 3, HBD 0, PSA 18.84, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(O)ccc32)cc1
InChIKey: SXZMFGXNDCTAOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.46, ALogP 7.14, HBA 4, HBD 2, PSA 71.69, QED 0.33
Compound (SMILES): CCOc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
InChIKey: HNTZJAKHWWPLFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 = 6271 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.51, ALogP 7.84, HBA 4, HBD 1, PSA 60.69, QED 0.29
Compound (SMILES): CC(C)COc1ccc2c(c1)c(Oc1cccc(C(F)(F)F)c1)c(C(=O)O)n2-c1ccc(C(C)(C)C)cc1
InChIKey: WRQQBPQQSNVETI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 = 4154 nM (pChEMBL 5.380000114440918)
Descriptors: MW 525.57, ALogP 8.47, HBA 4, HBD 1, PSA 60.69, QED 0.26
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CC(O)c2ccccc2C1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-ORFBVSJDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex muscarinic acetylcholine receptor M1 using [3H]pirenzepine
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4ccc[nH]4)ccc32)cc1
InChIKey: CKICIGYCPKEFTC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 = 9024 nM (pChEMBL 5.039999961853027)
Descriptors: MW 534.53, ALogP 8.56, HBA 4, HBD 2, PSA 76.48, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4cc(C(F)(F)F)c[nH]4)ccc32)cc1
InChIKey: NXCAPWDBSDFCJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 = 11475 nM (pChEMBL 4.940000057220459)
Descriptors: MW 602.53, ALogP 9.58, HBA 4, HBD 2, PSA 76.48, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cc(Oc4cc(Cl)c[nH]4)ccc32)cc1
InChIKey: UVCGQEKYMUYURA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 568.98, ALogP 9.21, HBA 4, HBD 2, PSA 76.48, QED 0.21
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(O)cc21
InChIKey: NRSDGDXUWMMUEV-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity towards monoamine oxidase B activity was measured using a benzylamine assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 187.24, ALogP 1.6, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CC(=O)OCCN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: PJUYFSRWEFJRNZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.57, ALogP 4.29, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): O=C(O)CN1C(=O)C2(CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: YNZSBFDIOUMLIU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human opioid receptor mu 1 expressed in HEK293 cells using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.52, ALogP 3.81, HBA 3, HBD 1, PSA 60.85, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3cccc(C(F)(F)F)c3)c3cccnc32)cc1
InChIKey: NXBPUZMZABUZCP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.45, ALogP 6.83, HBA 4, HBD 1, PSA 64.35, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(-n2c(C(=O)O)c(Oc3ccc(-c4cc(C(F)(F)F)c[nH]4)cc3)c3cccnc32)cc1
InChIKey: BNGZAEOPLOUWIH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibitory concentration against human peroxisome proliferator activated receptor alpha in SPA assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 519.52, ALogP 7.83, HBA 4, HBD 2, PSA 80.14, QED 0.25
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C=C2Cc1ccccc1
InChIKey: YLCFOFRAQLGCNA-KPQWGBOZSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 4.49, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C[C@H]2Cc1ccccc1
InChIKey: IVOKVSCIEVHNAL-FDRBHKFBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.47, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): N#Cc1cc(F)cc(-n2ccc(-c3ccccn3)c2)c1
InChIKey: RTGAWASZLVQIDL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Ability to displace [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from binding to metabotropic glutamate receptor 5 in rat cortical membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 263.27, ALogP 3.55, HBA 3, HBD 0, PSA 41.61, QED 0.71
Compound (SMILES): COc1cc(Br)c(C(=O)N[C@@H](Cc2cccc(Br)c2)[C@H](O)C[C@H](CCc2ccc(Cl)cc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1OC
InChIKey: LRXXOCWTBBVHKW-HOSFBAFGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 832.41, ALogP 8.24, HBA 6, HBD 2, PSA 101.93, QED 0.12
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCOCC2C(=O)NO)cc1
InChIKey: SEOIKBYFTLCBTF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.38, ALogP -0.02, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSCC2C(=O)NO)cc1
InChIKey: KQEHQRICYJKJLB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 370.45, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccc(F)cc1)C=C2Cc1ccc(F)cc1
InChIKey: ADKBZXRUBYJYPV-YTXWROIDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 339.43, ALogP 4.77, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccc(F)cc1)C[C@H]2Cc1ccc(F)cc1
InChIKey: OFWHAWFSGDUVFQ-OTXOEQGISA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 341.44, ALogP 4.85, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCNCC2C(=O)NO)cc1
InChIKey: ZTVJLUOPMWIKSV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 353.4, ALogP -0.44, HBA 6, HBD 3, PSA 107.97, QED 0.38
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2C(=O)NO)cc1
InChIKey: YCIYENASUWAOBH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 3197 nM (pChEMBL 5.5)
Descriptors: MW 444.51, ALogP 0.86, HBA 7, HBD 2, PSA 112.07, QED 0.37
Compound (SMILES): COc1ccc(CC2=C[C@H](Cc3ccc(OC)cc3)C3CCC2N3C)cc1
InChIKey: IIUCDLSWGJQFQI-HLJPNSHOSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 363.5, ALogP 4.51, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): COc1ccc(C[C@@H]2C[C@H](Cc3ccc(OC)cc3)C3CCC2N3C)cc1
InChIKey: GVXUWMUJULZCIL-TUUBTQOTSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.52, ALogP 4.59, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C(=O)NO)cc1
InChIKey: VJCSPSPTFYXXJB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 395.44, ALogP -0.18, HBA 6, HBD 2, PSA 116.25, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2C(=O)NO)cc1
InChIKey: QFTWPDUNHCKGKX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.54, ALogP 1.17, HBA 7, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C(=O)[C@H]2Cc1ccccc1
InChIKey: AIZSASCLTDQWPG-WHSGIHJSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 3.75, HBA 2, HBD 0, PSA 20.31, QED 0.86
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)OC)CC2C(=O)NO)cc1
InChIKey: XRGWUGBXRHDGDG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.44, ALogP 0.04, HBA 7, HBD 2, PSA 125.48, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)CC2C(=O)NO)cc1
InChIKey: VRUQYJXYEALKCT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 431.49, ALogP -0.77, HBA 7, HBD 2, PSA 133.32, QED 0.34
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@H](Cc1cccc(Br)c1)[C@@H](O)C[C@@H](CC(C)C)S(=O)(=O)c1ccc(F)cc1
InChIKey: RVHWPGAHEOLZNT-NLDZOOGBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 634.61, ALogP 5.95, HBA 5, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): CN1C2CCC1[C@@H](CCCc1ccccc1)C[C@H]2CCCc1ccccc1
InChIKey: KRWUAJWHGJBNDT-JVOXHRMMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 361.57, ALogP 6.13, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CN1C2CC=C(Cc3ccccc3)C1CC2
InChIKey: LOGBVZNBJWXCIB-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 213.32, ALogP 3.02, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): CN1C2CCC1[C@H](Cc1ccccc1)CC2
InChIKey: QVIWWIYJPCZLQR-NFOMZHRRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 215.34, ALogP 3.1, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(C)CCS(=O)(=O)[C@@H](C)C[C@@H](O)[C@H](Cc1cccc(Br)c1)NC(=O)CCS(C)(=O)=O
InChIKey: DJJYLFLWPPDFRQ-FFZOFVMBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 540.54, ALogP 2.51, HBA 6, HBD 2, PSA 117.61, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(F)cc1)[C@H]1CCCO1
InChIKey: LYWBGGSQPWBNEU-ANHREMPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 687.45, ALogP 6.33, HBA 5, HBD 2, PSA 92.7, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(CC)CC)CC2C(=O)NO)cc1
InChIKey: SQODILRODCBOCF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 452.53, ALogP 0.73, HBA 6, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCCC)CC2C(=O)NO)cc1
InChIKey: CYIOQNVVHKTYRH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 1248 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.52, ALogP 0.99, HBA 6, HBD 2, PSA 116.25, QED 0.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PPAWRFGIFUUSAC-XIFNGFNVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity for GST-tagged human wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 35 nM Bodipy-labelled compound after 3 hrs by fluorescence polarization assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1724.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: HNCDPNILXJWUDZ-BAPDVVNWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL2 by fluorescence polarization based competitive binding assay
Measurement: IC50 = 29070 nM (pChEMBL 4.539999961853027)
Descriptors: MW 1834.13
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CN1C2CCC1[C@@H](Cc1ccccc1)C(O)[C@H]2Cc1ccccc1
InChIKey: IKKJJWMPCMIRSP-SHGRKEFYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition constant against [3H]methyllycaconitine binding to vesicular monoamine transporter-2 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 321.46, ALogP 3.54, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): c1ccc(Nc2ccc3c(-c4ccccc4)n[nH]c3c2)cc1
InChIKey: UCZOJYXXXUINID-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 4.97, HBA 2, HBD 2, PSA 40.71, QED 0.56
Compound (SMILES): Clc1ccccc1Nc1ccc2c(-c3ccccc3)[nH]nc2c1
InChIKey: DFRPRNRPOSSJQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 319.8, ALogP 5.63, HBA 2, HBD 2, PSA 40.71, QED 0.51
Compound (SMILES): O=C(N[C@H](Cc1cccc(Br)c1)[C@@H](O)C[C@@H](CCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(F)cc1)[C@H]1CCCO1
InChIKey: LYWBGGSQPWBNEU-HVQBEUSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 687.45, ALogP 6.33, HBA 5, HBD 2, PSA 92.7, QED 0.22
Compound (SMILES): O=C(O)c1ccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)cc1
InChIKey: HVLBTSWQHJSANX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibitory concentration against c-Jun N-terminal kinase 1
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 363.8, ALogP 5.33, HBA 3, HBD 3, PSA 78.01, QED 0.46
Compound (SMILES): CNc1ccc(S(=O)(=O)[C@@H](CC(C)C)C[C@@H](O)[C@H](Cc2cccc(Br)c2)NC(=O)COc2c(C)cccc2C)cc1
InChIKey: ZIUYNDNWGWCFJI-OIFRRMEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 645.66, ALogP 5.85, HBA 6, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC3(CCCC3)C2C(=O)NO)cc1
InChIKey: LMASIGSKSCEZDY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metallopeptidase 1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 424.54, ALogP 2.01, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1cccc(Br)c1)[C@H](O)C[C@H](CC(C)C)S(=O)(=O)c1ccc(F)cc1
InChIKey: RVHWPGAHEOLZNT-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease expressed in Escherichia coli upon incubation in pH 5.5 buffer containing Abz-Thr-Ile-p-nitrophenylalanine-Phe-Gln-Arg-NH2
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 634.61, ALogP 5.95, HBA 5, HBD 2, PSA 92.7, QED 0.23
Compound (SMILES): COc1cccc(CCNC(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)c1
InChIKey: QRTDBPVYMKZTKN-IHLOFXLRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity against calcitonin gene related peptide receptor determined by measuring the formation of cyclic AMP in SK-N-MC cells
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 789.57, ALogP 3.74, HBA 8, HBD 5, PSA 162.15, QED 0.15
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: YYSNPBLETNIGCW-JSOSNVBQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against calcitonin gene related peptide receptor (1 uM) in marmoset tissue homogenates using [125I]CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 855.63, ALogP 4.29, HBA 10, HBD 5, PSA 182.18, QED 0.13
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-SAIUNTKASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Affinity against calcitonin gene related peptide receptor (1 uM) in marmoset tissue homogenates using [125I]CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): Cc1c(C(=O)c2ccccc2I)c2ccccc2n1CC1CCCCN1C
InChIKey: FPYAVJFDESIWFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 472.37, ALogP 5.27, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cc1
InChIKey: OSNAJFJFYBDJTI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 4.77 nM (pChEMBL 8.319999694824219)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccc(Cl)c1
InChIKey: AHUTXLKOPODYFZ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccccc1Cl
InChIKey: XOTGRISGKWUOHU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: UNZHPVUBBKLAJR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: nhibitory concentrations against ErbB-2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 553.45, ALogP 6.04, HBA 8, HBD 1, PSA 88.87, QED 0.26
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cnc(Cl)s1
InChIKey: ZDLLSWMVGIODIZ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 436.88, ALogP 1.91, HBA 7, HBD 1, PSA 101.07, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cn1
InChIKey: ZXSTZOOEFRAGJG-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.78
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)nc1
InChIKey: DFCKVMFGLWCSNQ-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.73
Compound (SMILES): CN(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
InChIKey: FAQYFCCIHWKTEZ-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 449.92, ALogP 2.86, HBA 6, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): O=C1COCCN1c1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: CJUFNXYJEONNDC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 471.94, ALogP 2.07, HBA 7, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): COC(=O)c1c(-c2ccccc2)cnnc1-c1ccccc1
InChIKey: HICZHPFZMDTJBP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: RTNPJCQBMCRDSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: YICWHQNQWIQUMG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Negative logarithm of effective concentration against GABA-A alpha-5-beta-3-gamma-2 receptor
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: HEKAIDKUDLCBRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibitory concentration against mitogen-activated protein kinase p38-gamma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 6, HBA 4, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): COC(=O)c1sccc1-c1cnnc(-c2ccccc2)c1
InChIKey: OJAJXTQRFLTCMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.35, ALogP 3.66, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): Cn1ncnc1COc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: PXCVVFWVLHUINV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.39, ALogP 3.52, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
InChIKey: SZFPYBIJACMNJV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.67, ALogP 6.99, HBA 4, HBD 0, PSA 58.59, QED 0.11
Compound (SMILES): c1ccc(-c2cc(-c3ccnc(-c4ccncc4)n3)cnn2)cc1
InChIKey: LWWWGLNBPILIGM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 311.35, ALogP 3.66, HBA 5, HBD 0, PSA 64.45, QED 0.58
Compound (SMILES): CNc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: ZWIARAQZLULYPG-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain by competitive binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 225.29, ALogP 3.6, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): Brc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: DWEPHBCGVLXMBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.18, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: NMCJOUWQNLHBKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 290.37, ALogP 4.6, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)c2cc(O)ccc21
InChIKey: BDMZTIOJCDWABL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 498.62, ALogP 6.02, HBA 5, HBD 3, PSA 82.03, QED 0.35
Compound (SMILES): Oc1ccc(C2=C(c3ccc(F)cc3)c3ccc(O)cc3C2)cc1
InChIKey: VFNJKWBUAUKQIJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 318.35, ALogP 4.75, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(C2=C(c3ccc(Cl)cc3)c3ccc(O)cc3C2)cc1
InChIKey: KYKWZUMHVAPNQH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 334.8, ALogP 5.27, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Oc1ccc(C2=C(c3ccc(C(F)(F)F)cc3)c3ccc(O)cc3C2)cc1
InChIKey: ABWCAVMWLBXQQF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 368.35, ALogP 5.63, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Nc1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: YVWMSUSLLTXXJV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 315.37, ALogP 4.2, HBA 3, HBD 3, PSA 66.48, QED 0.62
Compound (SMILES): Oc1ccc(C2=C(c3ccc(CBr)cc3)c3ccc(O)cc3C2)cc1
InChIKey: DSVUWLXFXMLTDM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.28, ALogP 5.51, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): COCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIKey: ACOWAIUKUFGHLY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.54, ALogP 5.08, HBA 6, HBD 3, PSA 102.16, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCCO)sc4ncnc(N)c34)cc2)c1
InChIKey: QFPRMYTURWHCEE-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.54, ALogP 4.82, HBA 6, HBD 4, PSA 113.16, QED 0.35
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
InChIKey: QZFLFWOTDWFGFO-KOLCDFICSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccccc2Cl)cc1
InChIKey: KSEOVHZSVHYNMT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: BTDHMLNFQMGPGD-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCN(C)C)sc4ncnc(N)c34)cc2)c1
InChIKey: UUEOQZKZFDNZCH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 446.58, ALogP 5, HBA 6, HBD 3, PSA 96.17, QED 0.39
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: LIEYHNMAMBIXPW-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.46, ALogP 4.89, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: PNGAHMAIVIRYPV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(Br)c2)cc1
InChIKey: VHMGFCASMVCMMO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.35, ALogP 5.66, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)c(F)c2)c1
InChIKey: GWOSGFTZTVFDGQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory concentration against FLT3 with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.45, ALogP 5.03, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)c(Cl)c2)c1
InChIKey: RARJZQNSSRFGEU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory concentration against FLT3 with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: UKICZFWMZQMZGK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: QOKKLGWZLSTDCY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.35, ALogP 5.66, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C)c2)ccc1-c1csc2ncnc(N)c12
InChIKey: AUEDINJRBZYSTK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory concentration against FLT3 with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2F)c1
InChIKey: GSFKQDWVMKDKSA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibitory concentration against FLT3 with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 393.45, ALogP 5.03, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-NEPJUHHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding inhibition towards human dopamine transporter
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BCZYLNWFHXDTAQ-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.45, ALogP 5.91, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: ZPSOPISMMLGQIU-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 447.52, ALogP 5.07, HBA 7, HBD 3, PSA 119.23, QED 0.37
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: NWAUBAGBGOPJLF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.51, ALogP 5.51, HBA 5, HBD 3, PSA 92.93, QED 0.42
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: CPGDDAIHGOCSDF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 444.35, ALogP 6.2, HBA 5, HBD 3, PSA 92.93, QED 0.35
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: GXKSGTIXGWDSGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration against EGFR
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 461.44, ALogP 6.05, HBA 5, HBD 3, PSA 92.93, QED 0.32