lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK22B
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BTK
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NEK2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK4
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: PKLYBOYMHPUXHN-MHZLTWQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2
Measurement: IC50 = 2837.92 nM (pChEMBL 5.550000190734863)
Descriptors: MW 562.46, ALogP 5.56, HBA 6, HBD 2, PSA 101.9, QED 0.23
Compound (SMILES): O=C(CCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)NCCCc1ccc2c(n1)NCCC2
InChIKey: KTXGTJZRXZNZNO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2
Measurement: IC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 584.55, ALogP 7.43, HBA 5, HBD 2, PSA 71.84, QED 0.18
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cccc(S(F)(F)(F)(F)F)c3)C2)n1C
InChIKey: WHOZDXFLKLSAJU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at dopamine D3 receptor assessed as inhibition of dopamine-induced [35S]GTPgammaS binding by FLIPR assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 521.58, ALogP 6.19, HBA 7, HBD 0, PSA 59.98, QED 0.2
Compound (SMILES): Cn1ncc(F)c1CC(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: GFQPHFHJGJYUQH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.72, ALogP 3.09, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1ccc(Cl)cc1Cl
InChIKey: CPCAEDDGFADVHZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.18, ALogP 3.46, HBA 3, HBD 1, PSA 55.13, QED 0.94
Compound (SMILES): Cc1noc(C)c1CC(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: CYMVQALRYAWECP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor ethidium bromide release assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 346.74, ALogP 3.82, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(Cl)c1)C2c1ccccn1
InChIKey: SBCYWFZLMMMDKJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 500.91, ALogP 5.55, HBA 3, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(F)c1)C2c1ccccn1
InChIKey: BPHWNJKVRYIGRB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 516.47, ALogP 5.78, HBA 3, HBD 1, PSA 65.54, QED 0.35
Compound (SMILES): O=C(Cn1nc(C2CCC(F)(F)CC2)c2ccccc2c1=O)NCCOc1ccccc1
InChIKey: PZPXSMLKEWWRFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.48, ALogP 3.88, HBA 5, HBD 1, PSA 73.22, QED 0.56
Compound (SMILES): O=C(Cn1nc(-c2ccc(Cl)cc2)c2cc(F)ccc2c1=O)NC1Cc2ccccc2C1
InChIKey: ODIAEUFWQRVYDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.9, ALogP 4.14, HBA 4, HBD 1, PSA 63.99, QED 0.51
Compound (SMILES): O=C(Cc1nc(C2CCCCC2)c2ccsc2n1)NC1Cc2ccccc2C1
InChIKey: NJMINFKZPYIZGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.54, ALogP 4.57, HBA 4, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): O=C(Cc1nc(-c2ccc3c(c2)OCO3)c2ccccc2n1)NC1Cc2ccccc2C1
InChIKey: MZORZTUDAXSUBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.47, ALogP 3.85, HBA 5, HBD 1, PSA 73.34, QED 0.54
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CCN(C)CC1
InChIKey: ATIUDCBCVSICHD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CY2D6
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 452.42, ALogP 4.32, HBA 4, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1NC1CCN(C)CC1
InChIKey: DOQWXXFLJCNROA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CY2D6
Measurement: IC50 = 41750 nM (pChEMBL 4.380000114440918)
Descriptors: MW 474.41, ALogP 4.32, HBA 6, HBD 2, PSA 79.9, QED 0.62
Compound (SMILES): O=C(CCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)NCCCc1ccncc1
InChIKey: VDVKFUHXTOIJMA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 529.47, ALogP 7.08, HBA 4, HBD 1, PSA 59.81, QED 0.21
Compound (SMILES): CN(C)CCCCNC(=O)CCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: YXIXTXIXPQXZLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2
Measurement: IC50 = 1803.02 nM (pChEMBL 5.739999771118164)
Descriptors: MW 509.48, ALogP 6.39, HBA 4, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): CCN(CC)CCCCNC(=O)CCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: OEZLEJYVRYOVFC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2
Measurement: IC50 = 1224.62 nM (pChEMBL 5.909999847412109)
Descriptors: MW 537.54, ALogP 7.17, HBA 4, HBD 1, PSA 50.16, QED 0.2
Compound (SMILES): CCN(CC)C(C)CCCNC(=O)CCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: MFKSCHLTNILBBP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2
Measurement: IC50 = 107.89 nM (pChEMBL 6.96999979019165)
Descriptors: MW 551.56, ALogP 7.56, HBA 4, HBD 1, PSA 50.16, QED 0.18
Compound (SMILES): N#Cc1nccc(-c2ccc(OCCCO)c(C(F)(F)F)c2)n1
InChIKey: CCFPTWLGKMFRNV-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 323.27, ALogP 2.8, HBA 5, HBD 1, PSA 79.03, QED 0.86
Compound (SMILES): N#Cc1cccc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: FYQRYAIHFASLNM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 2884 nM (pChEMBL 5.539999961853027)
Descriptors: MW 248.21, ALogP 3.64, HBA 2, HBD 0, PSA 36.68, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1ccccn1
InChIKey: GJRHWNWQCQVPBA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 482.92, ALogP 5.42, HBA 3, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC3(CC2)C(=O)N(c2cccc(Cl)c2)C3c2ccccn2)c1
InChIKey: ZRVLZGPNZDVGMX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.95, ALogP 5.01, HBA 4, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): Cn1c(C(=O)N2CCC(C(N)=O)(c3ccccc3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JKASSHYCBFCQEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 566.92, ALogP 6.98, HBA 3, HBD 1, PSA 68.33, QED 0.28
Compound (SMILES): Cn1c(C(=O)N2CCC(C(N)=O)(N3CCOCC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BNPSKGKNVULNAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 575.92, ALogP 5.11, HBA 5, HBD 1, PSA 80.8, QED 0.46
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cc(-c2ccccc2)c(N2CCOCC2)s1
InChIKey: NYLTWGVNSKZTKS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in rat GH4C1 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.46, ALogP 4.64, HBA 4, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c(C)c1
InChIKey: AJTVQZWUKUPHIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4 nAChR in human IMR32 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.52, ALogP 5.12, HBA 4, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1
InChIKey: ATKZKAYWARYLBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [125I]SB-258585 from human recombinant 5HT6 receptor using methiothepin after 45 mins by liquid scintillation spectrometry
Measurement: Ki = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 446.36, ALogP 3.22, HBA 6, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccccc2OC(F)F)cc1N1CCNCC1
InChIKey: WAGLDMVNNCEHBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in CHO cells coexpressing pCRE-Luc assessed as inhibition of serotonin-induced increase in cAMP level by luciferase reporter gene assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 413.45, ALogP 2.51, HBA 6, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: GWYYFHLBLLXQBW-SANMLTNESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of CCR2
Measurement: IC50 = 42.95 nM (pChEMBL 7.369999885559082)
Descriptors: MW 610.55, ALogP 4.4, HBA 7, HBD 5, PSA 147.15, QED 0.07
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccccc3)n2O)n(C)c1=O
InChIKey: OPDYNQABGJZOPS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human adenosine A2B receptor
Measurement: Ki = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 272.26, ALogP 0.34, HBA 7, HBD 1, PSA 82.05, QED 0.65
Compound (SMILES): Nc1nc(-n2cncn2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: VKUZVOQBVAZHER-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human adenosine A2B receptor
Measurement: Ki = 1294 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.28, ALogP 0.57, HBA 9, HBD 1, PSA 113.22, QED 0.59
Compound (SMILES): CC(CN1CCCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: SKRSEMAOUGTIHW-UNEYVMJXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 627.77, ALogP 6.9, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1)N[C@@H]1CCCc2cc(C3(CN4CCCCC4)CC3)ccc21
InChIKey: XVKFTKTYQSDOGT-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 639.78, ALogP 6.83, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): C=C(CN1CCCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: MYWRAUVBMJOKMA-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 625.76, ALogP 6.81, HBA 4, HBD 2, PSA 78.51, QED 0.26
Compound (SMILES): C=C(CN1CCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: GHBJXDOCTOUSIE-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 611.73, ALogP 6.42, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): C=C(CN1CC[C@H](O)C1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: SUTWITAROAZMMF-LXLYTFERSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 627.73, ALogP 5.39, HBA 5, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): C=C(CN1CC[C@@H](O)C1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: SUTWITAROAZMMF-VEIFUORISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 627.73, ALogP 5.39, HBA 5, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): C=C(CN1CCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: JFIIULISSXNFKU-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 597.7, ALogP 6.03, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): C=C(CN(C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: QLAMXGAMLQKGLG-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 585.69, ALogP 5.88, HBA 4, HBD 2, PSA 78.51, QED 0.31
Compound (SMILES): C=C(CNCCO)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: DTSPNUNPHBMSBL-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 601.69, ALogP 4.9, HBA 5, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): C=C(CNCCOC)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: KTYWSLRESUOQOE-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 615.72, ALogP 5.56, HBA 5, HBD 3, PSA 96.53, QED 0.22
Compound (SMILES): C=C(CNCC1CC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: ODTOWLNRNVZRMB-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 611.73, ALogP 6.32, HBA 4, HBD 3, PSA 87.3, QED 0.22
Compound (SMILES): C=C(CNC(C)(C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: LGKHZXIFKYWRMS-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 613.75, ALogP 6.71, HBA 4, HBD 3, PSA 87.3, QED 0.24
Compound (SMILES): C=C(CNC(C)C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: AVACJPQOQGXSMI-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 599.72, ALogP 6.32, HBA 4, HBD 3, PSA 87.3, QED 0.24
Compound (SMILES): C=C(CNC1CCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: MNVHGPUKRNXZDQ-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 611.73, ALogP 6.46, HBA 4, HBD 3, PSA 87.3, QED 0.23
Compound (SMILES): C=C(CNC1CCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: UCKINKNCROLKBD-ROJLCIKYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 625.76, ALogP 6.85, HBA 4, HBD 3, PSA 87.3, QED 0.22
Compound (SMILES): C=C(CN1CCCC1)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: UVRGUULEKWIGHV-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 629.72, ALogP 6.56, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): N#Cc1cccc(-c2ccc(OCCCO)c(C(F)(F)F)c2)n1
InChIKey: BZWSHJTYHIFPCS-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 322.29, ALogP 3.4, HBA 4, HBD 1, PSA 66.14, QED 0.86
Compound (SMILES): CCc1nccn1CCCOc1ccc(-c2cccc(C#N)n2)cc1C(F)(F)F
InChIKey: ZBDGTMRXVORGSD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 400.4, ALogP 4.87, HBA 5, HBD 0, PSA 63.73, QED 0.53
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1ccccn1
InChIKey: YCIFLEOHCOBQNX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 482.92, ALogP 5.42, HBA 3, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1cccc[n+]1[O-]
InChIKey: FTHUGDMAIPIVMA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 1498 nM (pChEMBL 5.820000171661377)
Descriptors: MW 498.92, ALogP 4.65, HBA 3, HBD 1, PSA 79.59, QED 0.32
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1
InChIKey: QGNQEODJYRGEJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human recombinant GST-fused NIK expressed in Sf9 cells after 60 mins by radiometric protein kinase assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 161.16, ALogP 0.5, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): O=C1CC2CC(=O)NC(=O)C2C(=O)N1
InChIKey: NTUBFLKJMMWXNI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human recombinant GST-fused NIK expressed in Sf9 cells after 60 mins by radiometric protein kinase assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 196.16, ALogP -1.69, HBA 4, HBD 2, PSA 92.34, QED 0.36
Compound (SMILES): O=C1Cc2ccccc2CN1
InChIKey: MGZGPQCRWVOGFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human recombinant GST-fused NIK expressed in Sf9 cells after 60 mins by radiometric protein kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.18, ALogP 0.86, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): O=C1NC(=O)c2ccccc2/C1=C\c1cccs1
InChIKey: UZHYAKZJXGBDPR-XYOKQWHBSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human recombinant GST-fused NIK expressed in Sf9 cells after 60 mins by radiometric protein kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.3, ALogP 2.56, HBA 3, HBD 1, PSA 46.17, QED 0.63
Compound (SMILES): CCO/C=C1/C(=O)NC(=O)c2ccccc21
InChIKey: UPFHOYKZRKIAIQ-JXMROGBWSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human recombinant GST-fused NIK expressed in Sf9 cells after 60 mins by radiometric protein kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.22, ALogP 1.33, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)c2c(Cl)cc(Cl)cc2[nH]1
InChIKey: VTGDEPGOGCLOBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of human recombinant GST-fused NIK expressed in Sf9 cells after 60 mins by radiometric protein kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.04, ALogP 1.52, HBA 2, HBD 2, PSA 65.72, QED 0.72
Compound (SMILES): Cn1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XHDDICMHLMFWSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 573.95, ALogP 6.27, HBA 4, HBD 1, PSA 71.57, QED 0.39
Compound (SMILES): N#CCCn1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: NIHRAPNFGLKVQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 612.99, ALogP 6.64, HBA 5, HBD 1, PSA 95.36, QED 0.32
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)n2CCC(=O)O)CC1
InChIKey: YILFIEZRQFQDPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 631.99, ALogP 6.2, HBA 5, HBD 2, PSA 108.87, QED 0.31
Compound (SMILES): CC(C)(CCCn1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1)C(=O)O
InChIKey: RVGKRCXQMMZTLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 688.1, ALogP 7.62, HBA 5, HBD 2, PSA 108.87, QED 0.23
Compound (SMILES): CS(=O)(=O)CCn1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: GCJWVHHCXCAOLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 666.07, ALogP 5.77, HBA 6, HBD 1, PSA 105.71, QED 0.33
Compound (SMILES): CS(=O)(=O)NCCCn1c(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: LSAFCWIWFVDRJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 695.11, ALogP 5.67, HBA 6, HBD 2, PSA 117.74, QED 0.27
Compound (SMILES): CC1(C)CCN(C2(C(N)=O)CCN(C(=O)c3cc(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)n3CCCNS(C)(=O)=O)CC2)CC1
InChIKey: ODQVFPXSIHLBPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 723.17, ALogP 6.3, HBA 6, HBD 2, PSA 117.74, QED 0.24
Compound (SMILES): CS(=O)(=O)NCCCn1c(C(=O)N2CCC(C(N)=O)(N3CCC(F)(F)CC3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YHONTRPKANXJPY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 receptor in rat brain synaptosomal membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 731.09, ALogP 5.91, HBA 6, HBD 2, PSA 117.74, QED 0.25
Compound (SMILES): C[C@]12CN(c3cccc(C(N)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: KVUWKIQSBRUBTH-OIBSYFMQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 498.46, ALogP 2.85, HBA 6, HBD 1, PSA 116.73, QED 0.65
Compound (SMILES): C[C@]12CNC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: GHCVQFMUOKYVSE-AZQPONJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.34, ALogP 1.83, HBA 5, HBD 1, PSA 82.43, QED 0.75
Compound (SMILES): COc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(C)=O)cc1
InChIKey: LJIMSBCRUOKKBY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.8, ALogP 4.05, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COc1ccc2c(C)nc(NC3=NCC(=O)N3)nc2c1
InChIKey: FQCVODSWRJXDPL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human adenosine A2B receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 271.28, ALogP 0.84, HBA 6, HBD 2, PSA 88.5, QED 0.84
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cncc(Cl)c1)C2c1ccccn1
InChIKey: SIXBKAIRWHVOMO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.91, ALogP 4.81, HBA 4, HBD 1, PSA 78.43, QED 0.54
Compound (SMILES): CN1C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: GQNKEHHQRCDONG-KZBLUPIWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.33, ALogP 1.23, HBA 6, HBD 0, PSA 107.78, QED 0.63
Compound (SMILES): C[C@]12O[C@](C)(C(=O)N(CC3CC3)C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: FRGRAFLZYZQITN-ZFJWPNLUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.4, ALogP 2.01, HBA 6, HBD 0, PSA 107.78, QED 0.64
Compound (SMILES): CC(C)OC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: JSHIZDRCEXIHQN-LPTDTENNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.43, ALogP 3.09, HBA 6, HBD 0, PSA 99.94, QED 0.62
Compound (SMILES): CC(C)[N+]1([O-])C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: VGHMTVPITNSETO-LTMXNZEOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 465.38, ALogP 2.02, HBA 7, HBD 0, PSA 127.6, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(F)cc3)C2)cc1
InChIKey: WVIQTDLCMKFQJO-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 312.34, ALogP 3.53, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: PYYPCJBOQYQSKW-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.8, ALogP 4.05, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(Br)cc3)C2)cc1
InChIKey: XROMGDHSPBFYRQ-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 373.25, ALogP 4.16, HBA 3, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(C)cc3)C2)cc1
InChIKey: UVMMHSQLCWLMFT-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 308.38, ALogP 3.7, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc1O
InChIKey: NDMUOKHIDINRHN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct assessed as reduction in R1881-induced secreted PSA level after 72 hrs by fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 397.26, ALogP 5.84, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): COc1cccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)c1O
InChIKey: LCIZKKFUFJLBFS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct assessed as reduction in R1881-induced secreted PSA level after 72 hrs by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.26, ALogP 5.84, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): COc1cc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc(OC)c1O
InChIKey: SPRVBDBKXXKENP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881-induced transcriptional activity of human AR V7 truncated mutant expressed in human PC3 cells harboring pGL3-ARR3tk-NLuc after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.28, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): O=C1N(c2cccc(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(C(F)(F)F)cc3[nH]1)CC2
InChIKey: BPPDNWBUKUHLNZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 529.93, ALogP 6.14, HBA 4, HBD 1, PSA 65.12, QED 0.26
Compound (SMILES): O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3ccc(Cl)cc3[nH]1)CC2
InChIKey: GMHHJIDHWAEXMJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 496.37, ALogP 5.78, HBA 4, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(Cl)cc3[nH]1)CC2
InChIKey: XVBZNKYJEANPDR-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 514.36, ALogP 5.92, HBA 4, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(c1nc3cc(F)c(C(F)(F)F)cc3[nH]1)CC2
InChIKey: XVGFCIHXNZUCGJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 547.92, ALogP 6.28, HBA 4, HBD 1, PSA 65.12, QED 0.24
Compound (SMILES): CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)CN[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O.Cl
InChIKey: XMJAAWCCSYVPHR-DCENJPQHSA-N
Target: Killer cell lectin-like receptor subfamily B member 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27471
Assay: Activation of rat NKR-P1A
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 366.37, ALogP -5, HBA 10, HBD 8, PSA 180.97, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)CN[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: XMJAAWCCSYVPHR-XOXDSCPRSA-N
Target: Killer cell lectin-like receptor subfamily B member 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27471
Assay: Activation of rat NKR-P1A
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 366.37, ALogP -5, HBA 10, HBD 8, PSA 180.97, QED 0.23
Compound (SMILES): CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
InChIKey: OVRNDRQMDRJTHS-DWOUCZDBSA-N
Target: Killer cell lectin-like receptor subfamily B member 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27471
Assay: Activation of rat NKR-P1A
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 221.21, ALogP -3.08, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): CCNC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: CMOVXERRZHUHFG-LOHFZDIYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 450.42, ALogP 2.28, HBA 5, HBD 1, PSA 102.74, QED 0.7
Compound (SMILES): CC(C)N1C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: JHSQCUULNDDNJI-GOFCXKROSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.39, ALogP 2.01, HBA 6, HBD 0, PSA 107.78, QED 0.64
Compound (SMILES): C[C@]12CN(O)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: WZCDHHYZYWOUQJ-AZQPONJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 395.34, ALogP 1.94, HBA 6, HBD 1, PSA 93.87, QED 0.73
Compound (SMILES): CON1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: ZODCAZDWBFXRMT-MHGIMSBQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from AR in human MDA-MB-453 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 409.36, ALogP 2.11, HBA 6, HBD 0, PSA 82.87, QED 0.7
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(OC)cc3)C2)cc1
InChIKey: COHFWNOGWCXWPZ-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 324.38, ALogP 3.4, HBA 4, HBD 0, PSA 51.13, QED 0.87
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccccc3Cl)C2)cc1
InChIKey: WBIYJTYWWQSTGB-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 328.8, ALogP 4.05, HBA 3, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccccc3)C2)cc1
InChIKey: NJNSUAFGXKWRID-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 294.35, ALogP 3.39, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): COc1ccc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)c(OC)c1O
InChIKey: DASNMAIRNLIRCK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of full length AR transcriptional activity in human LNCAP cells harboring AR2PB-eGFP construct assessed as reduction in R1881-induced secreted PSA level after 72 hrs by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.28, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1)C(=O)OC#N
InChIKey: KGMXXXLUOOBEMV-QPTFRZOZSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 527, ALogP 4.8, HBA 5, HBD 1, PSA 102.74, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C1CC1)C2c1ccc(Cl)cc1)C(=O)OC
InChIKey: RRMBVPYTHPGHKL-SQWITBJMSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 448.01, ALogP 4.24, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): COC(=O)[C@H](C)NC(=O)N1CCC2(CC1)C(=O)N(c1cccc(F)c1)C2c1ccc(Cl)cc1
InChIKey: HGRBTPQIHHDMPF-OOJLDXBWSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells at -100 mV membrane potential by Ionworks HT assay
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 473.93, ALogP 3.92, HBA 4, HBD 1, PSA 78.95, QED 0.54