lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3ncccc3C(F)(F)F)cc2)cc1
InChIKey: GHGDKTGPLQLVJX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-induced intracellular calcium ion increase in CHO cells expressing human TRPV1 in FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.35, ALogP 5.33, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CCOc1nc(NC(=O)CC(C)C)cc(N)c1C#N
InChIKey: GRLTUBWHERWKSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 262.31, ALogP 1.92, HBA 5, HBD 2, PSA 101.03, QED 0.84
Compound (SMILES): CCc1c2nc(-c3cc(C(C)=O)cnc3OCCOC)nc(O)c2nn1CCN1CCOCC1
InChIKey: ZEDUDRXUCRVYAH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.53, ALogP 1.72, HBA 11, HBD 1, PSA 124.72, QED 0.35
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(C3CN(C)C3)c(CCC)c2n1
InChIKey: PQMBIRFSGDWBOE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 424.51, ALogP 3.02, HBA 9, HBD 1, PSA 106.26, QED 0.55
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1Cl
InChIKey: JUKUQWGWZSESAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 443.91, ALogP 2.32, HBA 8, HBD 2, PSA 129.84, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cc1OC
InChIKey: LIHHSRQLJBNWMY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.4, ALogP 2.73, HBA 5, HBD 2, PSA 90.65, QED 0.88
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccccc2OC)cc(N)c1C#N
InChIKey: PBKYQJDUQYHRCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.36, ALogP 2.12, HBA 6, HBD 2, PSA 110.26, QED 0.84
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCc4ccccc4)c3Cl)c2n1
InChIKey: ZZZUWWBLBKQWCC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 600.57, ALogP 6.23, HBA 5, HBD 2, PSA 97.39, QED 0.2
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4ccccn4)c3)CC2)cc1
InChIKey: WDZRVYQTJKWKOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 319.41, ALogP 2.59, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIKey: MPDGHEJMBKOTSU-AWOGJAJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CC1(C)C2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
InChIKey: MPDGHEJMBKOTSU-NFYGSHHYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccccc2)cc(N)c1C#N
InChIKey: MPULMLDKNWNYOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 296.33, ALogP 2.12, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2C(F)(F)F)CCN1c1nc2c(-c3cc(F)c(F)c(F)c3)cc(C(F)(F)F)cc2[nH]1
InChIKey: HMULQEIBOXUZNN-GFCCVEGCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 589.46, ALogP 6.29, HBA 5, HBD 2, PSA 68.28, QED 0.22
Compound (SMILES): CC(=O)N(C)CCN(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: UFMLZMGXQKBRGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer process of HIV1 integrase
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 425.46, ALogP 2.32, HBA 6, HBD 2, PSA 98.66, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1
InChIKey: YCXRBCHEOFVYEN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1
InChIKey: VXQYICLHHMETFH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.57, ALogP 6.35, HBA 10, HBD 2, PSA 137.8, QED 0.22
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccccn1
InChIKey: BYCBWIGGSIQBFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 235.19, ALogP 0.27, HBA 5, HBD 1, PSA 101.4, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: FJJQOIWWUZDKEY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 642.74, ALogP 8.86, HBA 6, HBD 4, PSA 135.76, QED 0.08
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)CC(C)(C)C)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DMUZDDQGBAALPI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 754.95, ALogP 11.7, HBA 6, HBD 4, PSA 135.76, QED 0.06
Compound (SMILES): CSc1ccc(OP(=O)(Oc2ccc(SC)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: KRRGJGIGKCGDOA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 622.71, ALogP 7.71, HBA 8, HBD 4, PSA 135.76, QED 0.05
Compound (SMILES): N#Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: JSWLIGOCNPPDTR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 262.27, ALogP 2.69, HBA 3, HBD 2, PSA 81.57, QED 0.74
Compound (SMILES): CCCOc1ncc(C(C)=O)cc1-c1nc(=O)c2nn(C3CNC3)c(CCC)c2[nH]1
InChIKey: QYLKBUCWXBJAGB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 410.48, ALogP 2.27, HBA 8, HBD 2, PSA 114.79, QED 0.55
Compound (SMILES): COc1ccc2c(c1)-c1nnc(-c3cccc(C(F)(F)F)c3)cc1C2=O
InChIKey: BWEQEBUJVMCEEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A in human placental mitochondria
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.3, ALogP 4.38, HBA 4, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): Cc1cc2c(nn1)-c1cc(OCc3ccccc3)ccc1C2=O
InChIKey: OMKKTMGPWJJUAR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat brain mitochondria
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 302.33, ALogP 3.58, HBA 4, HBD 0, PSA 52.08, QED 0.58
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(Cl)c(Cl)c2)nc2ccccc21
InChIKey: VAOOASBAPUWBRR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 362.26, ALogP 5.4, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: IDPWSIWQGCMVFU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 433.49, ALogP 4.02, HBA 6, HBD 2, PSA 127.64, QED 0.52
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(Br)ccc2Br)cc(N)c1C#N
InChIKey: JNCRDJFWGNSROM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.12, ALogP 3.64, HBA 5, HBD 2, PSA 101.03, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnn(-c3ccccn3)c2)CC1
InChIKey: BVXSVALQOFIYSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 349.44, ALogP 2.6, HBA 6, HBD 0, PSA 46.42, QED 0.71
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: PMMMMZICRVMUKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2
InChIKey: VATFNEMGBRWLHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknG (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI73
Assay: Inhibition of full length Mycobacterium tuberculosis protein kinase G using His-tagged GarA as substrate in presence of [gamma32P] ATP measured after 12 to 24 hrs by radiometric kinase assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 264.35, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): NC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCCC2
InChIKey: IZMYWEXQNFYSRZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.43, ALogP 3.24, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: ZYIMILUMMMUVLQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 300.38, ALogP 2.98, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CCC4[C@@]5(C)C/C(=N\O)C(=O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: PBDXAWBWCWNTHY-LPCMUCJQSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 573.82, ALogP 8.54, HBA 5, HBD 1, PSA 75.96, QED 0.17
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1
InChIKey: UXZIDQIKMJUHLZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccccc2Cl)cc(N)c1C#N
InChIKey: OOKAVNOVSANHGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1-mediated ATF2 phosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 330.77, ALogP 2.77, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)C3CCCCC3)cc(C(F)(F)F)cc2[nH]1
InChIKey: HFOWLUKSAYYFJW-OAHLLOKOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 551.01, ALogP 5.36, HBA 6, HBD 3, PSA 97.38, QED 0.4
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1cccc2ccccc12
InChIKey: NEXQHAUMDHNKST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.27, ALogP 2.03, HBA 4, HBD 1, PSA 88.51, QED 0.5
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccc2ccccc2c1
InChIKey: XPUQDISGHUZIFH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 284.27, ALogP 2.03, HBA 4, HBD 1, PSA 88.51, QED 0.5
Compound (SMILES): O=C(CC(=O)C(=O)O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UMIZLHKNYOFNAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.3, ALogP 2.54, HBA 4, HBD 1, PSA 88.51, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(-c4ccccc4)c3C(F)(F)F)[nH]c2n(CCC)c1=O
InChIKey: YKZVIXPNAYQEFB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 446.43, ALogP 3.58, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)[nH]c2n(CCC)c1=O
InChIKey: PTTUYJDMFCGZHE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK cells
Measurement: Ki > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 480.88, ALogP 4.23, HBA 7, HBD 1, PSA 90.5, QED 0.45
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: LYLQJTSHZYGWBO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](c2ccccc2)N1CCc1c[nH]c2ccccc12
InChIKey: AUMYBBQQNISSFF-TWKZVLNDSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 572.79, ALogP 7.68, HBA 5, HBD 2, PSA 82.63, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)/C=C/C(=O)CC(=O)OC
InChIKey: OQTABBSTMSUYST-VHEBQXMUSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 380.57, ALogP 6.12, HBA 4, HBD 0, PSA 60.44, QED 0.12
Compound (SMILES): COc1cc(S(C)(=O)=O)c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1
InChIKey: CSDDCHPGQGWRLI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.5, ALogP 1.92, HBA 9, HBD 2, PSA 153.63, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn2ncnc12.O=C(O)C(F)(F)F
InChIKey: XITPHNDEVFYVCC-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(OC)cc2)nc2ccccc21
InChIKey: RFQRCFAENSSUQD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.4, ALogP 4.1, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): C[C@@H]1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)CC(=O)N1
InChIKey: JUCZGNXHCDAERA-RDPGKOORSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I] labeled substance P from human cloned NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 477.42, ALogP 6.39, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: JATWQUFMAQBWNP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ29,548 from TPalpha receptor (short isoform) expressed in COS7 cells at 1 uM
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(C)c1
InChIKey: NAFJGOVMSHSMOP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human thromboxane A2 receptor isoform alpha expressed in HEK293 cells assessed as inhibition of U46619-induced calcium mobilization
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.48, ALogP 3.87, HBA 6, HBD 2, PSA 127.64, QED 0.36
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: VRWKFSXVIDXVMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: GSNWXJAEJBDJPG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.34, ALogP 2.57, HBA 4, HBD 2, PSA 85.33, QED 0.91
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccn2)sc2c1CCCC2
InChIKey: AKMRWSWTDWCNGG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc2c(NC(=O)OC(C)(C)C)cc(C(F)(F)F)cc2[nH]1
InChIKey: SPIMJNQRNKJTCD-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 540.97, ALogP 5.18, HBA 7, HBD 3, PSA 106.61, QED 0.42
Compound (SMILES): CNC(=O)C(=O)N(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
InChIKey: MUFNUVZUWISNGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer process of HIV1 integrase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.39, ALogP 1.11, HBA 6, HBD 3, PSA 124.52, QED 0.55
Compound (SMILES): O=C(/C=C(\O)C(=O)O)CCc1ccccc1Br
InChIKey: JFJLIPURKGJWBY-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.12, ALogP 2.48, HBA 3, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): O=C(/C=C(\O)C(=O)O)CCc1ccc(Cl)c(Cl)c1
InChIKey: ZOKKMTGQTGJMHI-WDZFZDKYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 289.11, ALogP 3.02, HBA 3, HBD 2, PSA 74.6, QED 0.65
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccc(OC)cc2)o1
InChIKey: RSSVJSZGQYSYNQ-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 588.58, ALogP 5.24, HBA 8, HBD 2, PSA 132.65, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(OP(=O)(Oc2ccc(S(C)(=O)=O)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: PKIFPDKGPIIMIK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 686.71, ALogP 5.08, HBA 10, HBD 4, PSA 204.04, QED 0.09
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4c[nH]cn4)c3Cl)c2n1
InChIKey: YDFGFQBXRVQTAF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 619.58, ALogP 4.51, HBA 7, HBD 4, PSA 138.1, QED 0.16
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(Cl)cc6)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: VVRRKSVMSIMNKI-HANWJDCOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 621.3, ALogP 10.15, HBA 3, HBD 1, PSA 63.6, QED 0.21
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: ACVUAJPEYDETGI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 530.52, ALogP 6.27, HBA 6, HBD 4, PSA 135.76, QED 0.11
Compound (SMILES): CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)C(NC(=O)OCc2ccccc2)c2ccc(NC(=N)N)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: XSFPNNZKMDSKEU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 614.68, ALogP 8.51, HBA 6, HBD 4, PSA 135.76, QED 0.07
Compound (SMILES): O=C(/C=C(\O)C(=O)O)CCc1ccccc1
InChIKey: DYDCUJMZCOEKTM-FLIBITNWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 220.22, ALogP 1.71, HBA 3, HBD 2, PSA 74.6, QED 0.58
Compound (SMILES): CCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1nnc(-c2ccc(N(C)C)cc2)o1
InChIKey: TWVQQXCMYPGMIH-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 388.47, ALogP 3.68, HBA 7, HBD 1, PSA 97.56, QED 0.72
Compound (SMILES): N=C(N)Nc1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccc3ccccc3c2)Oc2ccc3ccccc3c2)cc1.O=C(O)C(F)(F)F
InChIKey: BHANFDPDORWHHT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA by chromogenic assay using Cbz-Val-Gly-Arg-pNA as chromogenic substrate
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 630.64, ALogP 8.57, HBA 6, HBD 4, PSA 135.76, QED 0.07
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccc(Cl)cc4)c3Cl)c2n1
InChIKey: PLOQALCOMRVEGB-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 664.06, ALogP 6.44, HBA 6, HBD 3, PSA 109.42, QED 0.14
Compound (SMILES): COc1ccc(CNCCCNC(=O)C(C)(C)NS(=O)(=O)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIKey: RDGRXILQZGPEOG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 659.64, ALogP 5.79, HBA 7, HBD 3, PSA 118.65, QED 0.15
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccc(O)cc4)c3Cl)c2n1
InChIKey: QLPWGEHNTXNVPI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 645.61, ALogP 5.49, HBA 7, HBD 4, PSA 129.65, QED 0.14
Compound (SMILES): Cc1ccc(CNCCCNC(=O)C(C)(C)NS(=O)(=O)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIKey: HZWNAVFBLNYHDU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 643.64, ALogP 6.09, HBA 6, HBD 3, PSA 109.42, QED 0.15
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=N)NCCCN)CC4)c3Cl)c2n1
InChIKey: VAKTVFGHQHJZDC-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 650.63, ALogP 3.5, HBA 7, HBD 4, PSA 153.74, QED 0.15
Compound (SMILES): COc1ccc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)C2(C)C)cc1
InChIKey: SBQZKKBGRNQKBM-INBDFXNNSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle GPa
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 616.88, ALogP 9.51, HBA 4, HBD 1, PSA 72.83, QED 0.2
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCCNCc4ccc(S(C)(=O)=O)cc4)c3Cl)c2n1
InChIKey: HJSPBXHQJWHFJY-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 707.7, ALogP 5.19, HBA 8, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: QAHLFXYLXBBCPS-MVSFAKPFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 624.8, ALogP 4.12, HBA 7, HBD 4, PSA 151.06, QED 0.14
Compound (SMILES): COC(=O)N[C@@H](C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: QAHLFXYLXBBCPS-GRKNLSHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 624.8, ALogP 4.12, HBA 7, HBD 4, PSA 151.06, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: QAHLFXYLXBBCPS-IZEXYCQBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 624.8, ALogP 4.12, HBA 7, HBD 4, PSA 151.06, QED 0.14
Compound (SMILES): COC(=O)N[C@@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: QAHLFXYLXBBCPS-QCENPCRXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 624.8, ALogP 4.12, HBA 7, HBD 4, PSA 151.06, QED 0.14
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)C1CCCCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: WGTZQWMEHWJKHH-JUKUECOXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 < 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 676.92, ALogP 5.46, HBA 6, HBD 4, PSA 141.83, QED 0.11
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: RIZQZYAOEOUMIE-DITALETJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 666.89, ALogP 5.29, HBA 7, HBD 4, PSA 151.06, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: VFQDSZVKVROZAT-NYDCQLBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 608.81, ALogP 3.9, HBA 6, HBD 4, PSA 141.83, QED 0.14
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)C1CC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: IDZLZILNJRBKDA-DITALETJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 634.84, ALogP 4.29, HBA 6, HBD 4, PSA 141.83, QED 0.13
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)N(C)C)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: JTCZQHYELLIGKN-NYDCQLBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 637.85, ALogP 4.03, HBA 6, HBD 4, PSA 145.07, QED 0.14
Compound (SMILES): O=C(CC1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(CNC2CCC2)CC2CCCCC2)CC1
InChIKey: QDOQJKGCPCRRMX-ZZRNSSMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 620.28, ALogP 5.42, HBA 5, HBD 3, PSA 76.71, QED 0.3
Compound (SMILES): O=C(CC1Cc2ccccc2N1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C(CC2CCCCC2)CN2CCOCC2)CC1
InChIKey: CWLXCMLJHMVDRL-ZZRNSSMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 636.28, ALogP 4.61, HBA 6, HBD 2, PSA 77.15, QED 0.38
Compound (SMILES): CCN(CC)C(=O)C(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1
InChIKey: SKYATFNOQJVJQZ-GMHFAUKKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 622.25, ALogP 4.76, HBA 5, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): CS(=O)(=O)NCC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1
InChIKey: BXYYGSUSJBHPAI-PEKFUONFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 630.26, ALogP 3.44, HBA 6, HBD 3, PSA 110.85, QED 0.35
Compound (SMILES): CCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1)S(C)(=O)=O
InChIKey: RZXIDOYEKBWJOX-FURWPUMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 658.31, ALogP 4.17, HBA 6, HBD 2, PSA 102.06, QED 0.36
Compound (SMILES): CNC(=O)Nc1snc(SC(c2ccc(Cl)cc2)C(C)C)c1C(N)=O
InChIKey: VKPWSFHSZDMYGW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.94, ALogP 4.14, HBA 5, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): CCCC(Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
InChIKey: YSOVXPTZPIBWGX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.94, ALogP 4.28, HBA 5, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): CNC(=O)Nc1snc(SC(c2ccc(Cl)cc2)C(F)(F)F)c1C(N)=O
InChIKey: HYEDJICMYMBSHW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PAE cells overexpressing TrkA
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 424.86, ALogP 4.04, HBA 5, HBD 3, PSA 97.11, QED 0.63
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: DGHYBCYYYHRXTG-FIBWVYCGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 566.77, ALogP 3.72, HBA 6, HBD 4, PSA 138.75, QED 0.16
Compound (SMILES): O=C(CC1CC(c2ccc(O)cc2)=NO1)NC1CCCCC1
InChIKey: NPRDDTRQFQLSBV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 302.37, ALogP 2.72, HBA 4, HBD 2, PSA 70.92, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)CC2CC(c3ccc(O)cc3)=NO2)cc1
InChIKey: BAJJSZHHZTXAEW-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Mus musculus
UniProt: P34884
Assay: Enzyme Assay: MIF tautomerase activity was measured by UV-Visible recording spectrophotometry (SHIMADZU, UV1600U). A fresh stock solution of L-dopachrome methyl ester was prepared at 2.4 mM through oxidation of L-3,4-dihydroxyphenylalanine methyl ester with sodium periodate. 1 μL of MIF solution (800-900 ng/mL) and 1 μL of a DMSO solution with various concentrations of the enzymatic inhibitor were added into a plastic cuvette (10 mm, 1.5 mL) containing 0.7 mL assay buffer (50 mM potassium phosphate, pH 7.2). Then L-dopachrome methyl ester solution (0.3 mL) was added to the assay buffer mixture. Activity was determined at room temperature and the spectrometric measurements were made at λ=475 nm for 20 seconds by monitoring the rate of decolorization of L-dopachrome methyl ester in comparison to a standard solution.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 326.35, ALogP 2.92, HBA 5, HBD 2, PSA 80.15, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: SDSVEMLPYFFBLM-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.47, ALogP 2.7, HBA 6, HBD 3, PSA 109.25, QED 0.59
Compound (SMILES): Cc1cc(C)c(OC(=O)CC2CC(c3ccc(O)cc3)=NO2)c(C)c1
InChIKey: OESQBJKFHREHFC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.39, ALogP 3.81, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)N(c1ccncc1)c1cc(Nc2ccc(N3CCOCC3)cc2)ncn1
InChIKey: WWRCHXRDPZMNAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.42, ALogP 6.13, HBA 7, HBD 2, PSA 95.51, QED 0.31
Compound (SMILES): CCN(CC)CCOc1ccc(N(C(=O)Nc2c(Cl)cccc2Cl)c2cc(NC)ncn2)cc1
InChIKey: LEODMHPBFDSPKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.43, ALogP 5.92, HBA 6, HBD 2, PSA 82.62, QED 0.36
Compound (SMILES): O=C(CNC1(c2ccc(-c3cccc(F)c3)cc2)CCN(C2CCCC2)CC1)Nc1ccc(F)c(Cl)c1
InChIKey: TZNPVFNZNVKXMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity at human MCHR2 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 524.06, ALogP 6.75, HBA 3, HBD 2, PSA 44.37, QED 0.36
Compound (SMILES): CN1CCN(CCC(=O)NS(=O)(=O)c2ccc(Nc3nc(N)n(C(=O)c4c(F)cccc4F)n3)cc2)CC1
InChIKey: YUCANQKNMKNWJA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 548.58, ALogP 1.01, HBA 11, HBD 3, PSA 155.55, QED 0.37
Compound (SMILES): NCC(=O)NS(=O)(=O)c1ccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)cc1
InChIKey: ILMQREGUORVTSS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.42, ALogP 0.33, HBA 10, HBD 4, PSA 175.09, QED 0.41
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(C)c(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)c2)CC1
InChIKey: HJANPQFKWPVSDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 523.68, ALogP 4.23, HBA 7, HBD 1, PSA 85.85, QED 0.52
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)ccc2Cl)CC1
InChIKey: LNLUHHXYUKPHKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 544.1, ALogP 4.57, HBA 7, HBD 1, PSA 85.85, QED 0.49
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4ccc(N(C)C)cc4)s3)cc(C)c2C)CC1
InChIKey: NSUWPDMYMLHMAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of Itk
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 537.71, ALogP 4.53, HBA 7, HBD 1, PSA 85.85, QED 0.5
Compound (SMILES): O=C(CC1CC(c2ccc(O)cc2)=NO1)OC1CCCCC1
InChIKey: MTZMMGKPBKFVFB-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF tautomerase activity
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.36, ALogP 3.15, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC(=O)OCCCl)ccc3N2)c(O)c2cccnc21
InChIKey: GRZUQDOYLTVPSO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 613.07, ALogP 2.33, HBA 11, HBD 4, PSA 198.15, QED 0.26
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of GST-tagged MDM2 binding to p53 by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): CC(N)C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1
InChIKey: XVFLFMHZTBIKTC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.42, ALogP 4.43, HBA 5, HBD 1, PSA 57.37, QED 0.72
Compound (SMILES): O=C1[C@H](c2ccc(Cl)cc2)N(Cc2ccc(Cl)cc2F)C(=O)c2cc(I)ccc2N1CCN1CCOCC1
InChIKey: SZUZMYZODLFEHY-SANMLTNESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 668.33, ALogP 5.8, HBA 4, HBD 0, PSA 53.09, QED 0.31
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: SMDTWGSHOCRZCU-NHZFLZHXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 659.85, ALogP 4.52, HBA 6, HBD 5, PSA 157.62, QED 0.08
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccccn1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: PLKVIGSGPBBXJR-ZJJOJAIXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 671.86, ALogP 4.59, HBA 7, HBD 4, PSA 154.72, QED 0.09
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4cccc(C(N)=O)c4)ccc3N2)c(O)c2cccnc21
InChIKey: UTQGOUSZJGBKSX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 625.69, ALogP 2.58, HBA 10, HBD 5, PSA 214.94, QED 0.18
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4cccc(C(=O)NCC(N)=O)c4)ccc3N2)c(O)c2cccnc21
InChIKey: VFNARZIFGNALQP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 682.74, ALogP 1.69, HBA 11, HBD 6, PSA 244.04, QED 0.13
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1cccnc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: ATZYNQDVPDSIJF-SHUZPENHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 671.86, ALogP 4.59, HBA 7, HBD 4, PSA 154.72, QED 0.09
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)c1ccncc1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: GEMYIFORRJDDAH-SHUZPENHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 671.86, ALogP 4.59, HBA 7, HBD 4, PSA 154.72, QED 0.09
Compound (SMILES): Cc1ncccc1C(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: SXDLZTIFOPNTPB-IKYOIFQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 685.89, ALogP 4.9, HBA 7, HBD 4, PSA 154.72, QED 0.09
Compound (SMILES): Cc1ccncc1C(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: APZQTNYHRGJMHZ-IKYOIFQTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV aspartyl protease
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 685.89, ALogP 4.9, HBA 7, HBD 4, PSA 154.72, QED 0.09
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NCCc4ccccc4)ccc3N2)c(O)c2cccnc21
InChIKey: MMSQJHYDMCWCQK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1b NS5B RNA polymerase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 610.72, ALogP 3.2, HBA 9, HBD 4, PSA 171.85, QED 0.21
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)NC4CCCCC4)ccc3N2)c(O)c2cccnc21
InChIKey: SCATXBLROZYITI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 588.71, ALogP 3.29, HBA 9, HBD 4, PSA 171.85, QED 0.31
Compound (SMILES): COC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: OLMPAYQFDVALIH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in baculovirus/sf9 system
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 360.44, ALogP 3.82, HBA 6, HBD 1, PSA 69.68, QED 0.82