lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccccn2)CC1
InChIKey: YFKGKOJKLVSGSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulatory activity at rat cloned mGluR1 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 206.7 nM (pChEMBL 6.679999828338623)
Descriptors: MW 320.35, ALogP 2.96, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIKey: WYDQDVYUIYFOCH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulatory activity at rat cloned mGluR1 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 447.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 334.38, ALogP 3.27, HBA 5, HBD 0, PSA 72.16, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ccccc3[N+](=O)[O-])CC2)n1
InChIKey: GTADKUQSONAGQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulatory activity at rat cloned mGluR1 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 550.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1
InChIKey: ZBOXIAVGEVOBKQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulatory activity at rat cloned mGluR1 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 543.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 333.39, ALogP 3.88, HBA 4, HBD 0, PSA 59.27, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIKey: NTDNSTJWFZRSLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Negative allosteric modulatory activity at rat cloned mGluR1 receptor expressed in CHO-T-Rex cells assessed as inhibiton of quisqualate-induced calcium mobilization treated 10 mins prior to agonist application by fluorescence analysis
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 353.81, ALogP 4.22, HBA 4, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: RRYFTJVIXONIOF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-stimulated mitogenesis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.58, ALogP 4.72, HBA 4, HBD 1, PSA 48.47, QED 0.42
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc3ccccc23)CC1)c1cnc2ccccc2c1
InChIKey: KRUWNGHFXJBYSG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-stimulated mitogenesis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 454.57, ALogP 3.69, HBA 5, HBD 2, PSA 68.7, QED 0.45
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: AENWLGXTORARIE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-stimulated mitogenesis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.99, ALogP 4.23, HBA 5, HBD 1, PSA 57.7, QED 0.52
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2[nH]1
InChIKey: PVDOYAVBGNHRBV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-stimulated mitogenesis
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.56, ALogP 4.65, HBA 3, HBD 2, PSA 51.37, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccccc3c2)CC1
InChIKey: FKBRVKLQNBDXPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.54, ALogP 2.55, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): Fc1cc(Br)cc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1
InChIKey: KYKKWYKMGWBEJU-LSDHHAIUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Binding affinity to wild type GST-fused HIF-1alpha PAS-B domain (238 to 349) (unknown origin) expressed in Escherichia coli assessed as compound-protein complex formation by ITC analysis
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.11, ALogP 4.48, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: NHPQGZOBHSVTAQ-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-type OX2 receptor expressed in baculovirus infected Sf21 insect cell membranes measured after 90 mins by liquid scintillation counting method
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 388.49, ALogP 3.1, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1
InChIKey: SQOCEMCKYDVLMM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1OCC1CCC1
InChIKey: IYXISBCRUGIJAV-GKOSEXJESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 513.01, ALogP 6.34, HBA 5, HBD 1, PSA 76.46, QED 0.38
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: JGJWPIOGJPAGQE-GKOSEXJESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 510.01, ALogP 5.61, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCC1
InChIKey: JGWLJYUWJAGUIP-GKOSEXJESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498, ALogP 5.76, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCCC1
InChIKey: CVPCMJOHHJOBAS-GKOSEXJESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.03, ALogP 6.15, HBA 5, HBD 1, PSA 70.47, QED 0.43
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1-c1ccccc1
InChIKey: ZNBMKAGWJCPLHL-GKOSEXJESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.99, ALogP 6.83, HBA 4, HBD 1, PSA 67.23, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C(C)C)n1
InChIKey: JGJWPIOGJPAGQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 510.01, ALogP 5.61, HBA 5, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(Cl)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: ZWHNWMJLCJLVSY-GKOSEXJESA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 526.47, ALogP 6.13, HBA 5, HBD 1, PSA 70.47, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(C)cccc1F)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: JTGPYKOMDSOGEO-VPYROQPTSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 489.6, ALogP 5.27, HBA 5, HBD 1, PSA 70.47, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1
InChIKey: BVSYOQKSSURMLP-GKOSEXJESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511, ALogP 5.01, HBA 6, HBD 1, PSA 83.36, QED 0.5
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C2CCCC2)cc1N1CC2CC2C1
InChIKey: HLRDMFKUBGUXIF-BMSJAHLVSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.05, ALogP 6.15, HBA 5, HBD 1, PSA 70.47, QED 0.41
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2CC2CC2)cc1N1CC2CC2C1
InChIKey: OLKVAPHBBJHGSH-BMSJAHLVSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 522.02, ALogP 5.44, HBA 5, HBD 1, PSA 70.47, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C2CC2)cc1N1CC2CC2C1
InChIKey: UZBUSCTWIRRONO-HPRDVNIFSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 536.05, ALogP 6, HBA 5, HBD 1, PSA 70.47, QED 0.4
Compound (SMILES): CC(=O)Nc1cc(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n(C(C)C)n1
InChIKey: CZCYKTLYAQHJOI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at RORbeta (unknown origin)
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 513.02, ALogP 5.54, HBA 6, HBD 1, PSA 83.36, QED 0.47
Compound (SMILES): CC(=O)Nc1nc(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)s1
InChIKey: SJHVCKKHMDJXRU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 530.07, ALogP 6.35, HBA 6, HBD 1, PSA 78.43, QED 0.4
Compound (SMILES): C[C@@H](OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F
InChIKey: CRMDMXFYUNDUFA-RBSFLKMASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by HTRF cAMP assay
Measurement: EC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 495.52, ALogP 3.14, HBA 8, HBD 0, PSA 107.92, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1
InChIKey: DANLZOIRUUHIIX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 444.8, ALogP 5.76, HBA 4, HBD 1, PSA 72.19, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1
InChIKey: RUEKRLSPXAQNCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.8, ALogP 5.6, HBA 4, HBD 1, PSA 71.67, QED 0.42
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)cc1O
InChIKey: UAAUZNSONHHQQI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.8, ALogP 5.31, HBA 5, HBD 2, PSA 91.9, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3ccccc23)c(F)c1
InChIKey: LTTBADSZQZHNMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at GAL4-fused human RORa expressed in HEK293T cells assessed as suppression of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.79, ALogP 5.74, HBA 4, HBD 1, PSA 71.67, QED 0.31
Compound (SMILES): CCOc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: VNQBKUWYQVWGPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.35, ALogP 3.34, HBA 5, HBD 1, PSA 61.03, QED 0.79
Compound (SMILES): CCSc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: PPECOBBFKIXTSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.41, ALogP 4.05, HBA 5, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): COCc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: PGBDHJBYFJSWIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.35, ALogP 3.09, HBA 5, HBD 1, PSA 61.03, QED 0.79
Compound (SMILES): CNCc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: MAJXOMCAFMAALO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.36, ALogP 2.66, HBA 5, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CC(C)Oc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: ZKYMSGAMJJDBDF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.37, ALogP 3.73, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CCNc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: IPLZEFLYSZCVED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.36, ALogP 3.37, HBA 5, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CCN(C)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: YTVZGJPVCLOEMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.39, ALogP 3.4, HBA 5, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): Cc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: JUOONRVZCOKLQK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.32, ALogP 3.25, HBA 4, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): Nc1nc2ccc(-c3ccc(C(F)(F)F)nc3)cc2s1
InChIKey: BSYWDYTZASYESB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 295.29, ALogP 3.96, HBA 4, HBD 1, PSA 51.8, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: HGFZYBDLZYGJML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.38, ALogP 2.34, HBA 6, HBD 1, PSA 85.94, QED 0.79
Compound (SMILES): Nc1nc2ccc(-c3ccc(OCCO)nc3)cc2s1
InChIKey: VFAOZGIUZWPHKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.34, ALogP 2.31, HBA 6, HBD 2, PSA 81.26, QED 0.77
Compound (SMILES): COCCOc1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: VWBMWDWXMHMJPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 301.37, ALogP 2.97, HBA 6, HBD 1, PSA 70.26, QED 0.73
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: JXJQQOUYDZRLSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.37, ALogP 2.64, HBA 5, HBD 1, PSA 72.11, QED 0.79
Compound (SMILES): CC(C)Oc1cncc(-c2ccc3nc(N)sc3c2)c1
InChIKey: ZYCQTLJPCIVXNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.37, ALogP 3.73, HBA 5, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CS(=O)(=O)c1cncc(-c2ccc3nc(N)sc3c2)c1
InChIKey: KCZKGYFLHBVLMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 305.38, ALogP 2.34, HBA 6, HBD 1, PSA 85.94, QED 0.79
Compound (SMILES): Nc1nc2ccc(-c3ccccn3)cc2s1
InChIKey: DLMCPAQNJAIGGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3cccnc3)cc2s1
InChIKey: BRDAGPLDPWQHJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): Nc1nc2ccc(-c3ncccn3)cc2s1
InChIKey: DFKPIVAUDFTCGU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 228.28, ALogP 2.34, HBA 5, HBD 1, PSA 64.69, QED 0.69
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: GGYWLZFXFKFWKL-FMUFIDHTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1074.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: KZXNIFOXWZLCOK-OPVYWQCUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1088.28
Compound (SMILES): Nc1nc2ccc(-c3cnccn3)cc2s1
InChIKey: OYNCMQBUPXURTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.28, ALogP 2.34, HBA 5, HBD 1, PSA 64.69, QED 0.69
Compound (SMILES): Nc1nc2ccc(-c3ccc(=O)[nH]c3)cc2s1
InChIKey: FKFGSDFLLRMKIC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 243.29, ALogP 2.23, HBA 4, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): Nc1nc2ccc(-c3cc[nH]c(=O)c3)cc2s1
InChIKey: YUTIPCGWKBPNFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 243.29, ALogP 2.23, HBA 4, HBD 2, PSA 71.77, QED 0.69
Compound (SMILES): Cn1ccc(-c2ccc3nc(N)sc3c2)n1
InChIKey: AYXWTURMWZSPDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cn1nccc1-c1ccc2nc(N)sc2c1
InChIKey: XLHCOGAJPJDPML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: RPSUOVPWIGAZEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 230.3, ALogP 2.28, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): CCn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: GKWIVBBLOPTVHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 244.32, ALogP 2.76, HBA 5, HBD 1, PSA 56.73, QED 0.75
Compound (SMILES): CCCn1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: RLGMWPYMTNPSRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.35, ALogP 3.15, HBA 5, HBD 1, PSA 56.73, QED 0.78
Compound (SMILES): CC(C)n1cc(-c2ccc3nc(N)sc3c2)cn1
InChIKey: SUHSEZWRGIEYSZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.35, ALogP 3.32, HBA 5, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3cnn(C4CC4)c3)cc2s1
InChIKey: LQRDKLHMFKXYHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.33, ALogP 3.08, HBA 5, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Nc1nc2ccc(-c3cnn(CC4CC4)c3)cc2s1
InChIKey: SRNMYAZHFYKZCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.36, ALogP 3.15, HBA 5, HBD 1, PSA 56.73, QED 0.8
Compound (SMILES): Nc1nc2ccc(-c3cnn(Cc4ccccc4)c3)cc2s1
InChIKey: BYTQGWNNPKNUGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 306.39, ALogP 3.79, HBA 5, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): Cn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: GKHVKQHALKASHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.32, ALogP 2.24, HBA 5, HBD 1, PSA 60.91, QED 0.73
Compound (SMILES): CCn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: QIVYBELVULYGBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 271.35, ALogP 2.73, HBA 5, HBD 1, PSA 60.91, QED 0.78
Compound (SMILES): Nc1nc2ccc(-c3ccn(CC4CC4)c(=O)c3)cc2s1
InChIKey: RWQUSQUPWBEBAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.38, ALogP 3.12, HBA 5, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): COCCOn1ccc(-c2ccc3nc(N)sc3c2)cc1=O
InChIKey: NGFSDGZRDDWBJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 1.78, HBA 7, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc3nc(NCC4CCOCC4)sc3c2)ccn1CC1CC1
InChIKey: FEUPFWSRAMSZRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.53, ALogP 4.37, HBA 6, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): O=c1cc(-c2ccc3nc(NCC4CCS(=O)(=O)CC4)sc3c2)ccn1CC1CC1
InChIKey: WYCWXWHOPSRYNV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5K1C (unknown origin) using D-myo-phosphatidylinositol 4-phosphate substrate and ATP by ADP-Glo kinase Assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.59, ALogP 3.77, HBA 7, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc3nc(NC[C@H]4CC[C@H](C(=O)O)CC4)sc3c2)ccn1CC1CC1
InChIKey: LCUPEZBPGVQFLN-JCNLHEQBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) pre-incubated for 20 mins before phosphatidylinositol 4, 5-bisphosphate substrate addition by kinase-glo plus luminescence assay
Measurement: IC50 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 437.57, ALogP 4.84, HBA 6, HBD 2, PSA 84.22, QED 0.55
Compound (SMILES): Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)nc2)cc1
InChIKey: XKNDXALUSFQZAX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 receptor (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 402.93, ALogP 5.28, HBA 3, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: QTGLDSNZORTQEK-PIHYJXJMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UBWLAYRWNUNYHG-WEIIMGFKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CRWGRYHHKDTXFC-WJXGUONOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BBJOQSQVKOIBHK-PIHYJXJMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1088.28
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UYKWHGIEHONMDL-STRGRRRESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DLVAKQPHOINITK-KBPLZZKXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: AWLXWEMCGRJJAO-ABFVQYSZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: CQUKLRIOLMQYDE-STRGRRRESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: CHPABUPLIAAUIT-GYZURFONSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: WLYFDIRUCOZYRB-YAHXOJCFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: BLUHVPTUPSCCBC-PGMQRQGHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: PIVHBXZYYYPXHW-PRXASQLMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): O=C(O)[C@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-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 461.95, ALogP 5.71, HBA 6, HBD 2, PSA 84.34, QED 0.47
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: KRKYTJXTDCSSJS-PGMQRQGHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: HBAGIZNHOXCGJI-YAHXOJCFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1102.31
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UAISFSHHKXHKOI-JGNQAYRUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: ONWSRSOVEDSAJV-PFOQGTFTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WCVJJQCPIDBNFM-HEKKFFGGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: YENCSZMEVJAKQJ-YMSCLFLVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: XMQSVPKHHVWBGS-SXZWXXKZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: UVCAZWPHVFRTMJ-PFOQGTFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: LGJDLKCHZMGHIM-QROJCATNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JBPCVEBLPIKYKT-RTFQWTSCSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: WPTWHZNTLXWKHC-HAGGNINDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1116.34
Compound (SMILES): Cc1cccc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)n1
InChIKey: WYDQDVYUIYFOCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 334.38, ALogP 3.27, HBA 5, HBD 0, PSA 72.16, QED 0.48