lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1csc2nc(N3CCNC(C(N)=O)C3)nc(N3C4CCC3CC(OC)C4)c12
InChIKey: XMLKRYXMDIVNBY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 508.65, ALogP 2.78, HBA 9, HBD 2, PSA 105.84, QED 0.52
Compound (SMILES): COCC1CC2CCC(C1)N2c1nc(N2C3CCC2COC3)c2c(-c3ccccc3OC)csc2n1
InChIKey: GSWXVFOSDIAENV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 506.67, ALogP 5.13, HBA 8, HBD 0, PSA 59.95, QED 0.46
Compound (SMILES): COc1ccccc1-c1csc2nc(N3CCC(C(N)=O)C3)nc(N3C4CCC3CC(OC)C4)c12
InChIKey: NGJZXISYPOKAGU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 493.63, ALogP 3.82, HBA 8, HBD 1, PSA 93.81, QED 0.56
Compound (SMILES): COc1ccccc1-c1csc2nc(N3C4CCC3CC(OC)C4)nc(N3C4CCC3COC4)c12
InChIKey: OUZRZELEXSKOEU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 492.65, ALogP 4.88, HBA 8, HBD 0, PSA 59.95, QED 0.5
Compound (SMILES): COc1ccccc1-c1csc2nc(N3CCNC(C(N)=O)C3)nc(N3C4CCC3COC4)c12
InChIKey: RDUGMRLHSXAJDW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 480.59, ALogP 2, HBA 9, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): COc1ccccc1-c1csc2nc(N3CCCC(C(N)=O)C3)nc(N3C4CCC3COC4)c12
InChIKey: JSEDTJAWDPAQLA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.61, ALogP 3.44, HBA 8, HBD 1, PSA 93.81, QED 0.6
Compound (SMILES): COc1ccccc1-c1csc2nc(N3C4CCC3CC(O)C4)nc(N3C4CCC3COC4)c12
InChIKey: FHDODXCOAGILSM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.62, ALogP 4.23, HBA 8, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): COc1ccccc1-c1csc2nc(N3CCC(C(N)=O)C3)nc(N3C4CCC3COC4)c12
InChIKey: KTJBYVUJMWEDGF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.58, ALogP 3.05, HBA 8, HBD 1, PSA 93.81, QED 0.62
Compound (SMILES): COc1ccccc1-c1csc2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)c12
InChIKey: NMSXKVNIFDRMMO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 464.59, ALogP 4.1, HBA 8, HBD 0, PSA 59.95, QED 0.58
Compound (SMILES): COc1ccccc1-c1csc2nc(N3CCNC(=O)C3)nc(N3C4CCC3COC4)c12
InChIKey: SYYLIJVXWMQDLD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 451.55, ALogP 2.67, HBA 8, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): COc1ccccc1-c1csc2nc(N3CCC(O)C3)nc(N3C4CCC3COC4)c12
InChIKey: NOWYEZGFXJFUIU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 438.55, ALogP 3.31, HBA 8, HBD 1, PSA 70.95, QED 0.67
Compound (SMILES): COc1ccccc1-c1csc2nc(C#N)nc(N3C4CCC3CC(OC)C4)c12
InChIKey: QRTDHETUOMLPCO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.51, ALogP 4.38, HBA 7, HBD 0, PSA 71.27, QED 0.64
Compound (SMILES): COCC1CC2CCC(C1)N2c1nc(C#N)nc2scc(-c3ccccc3OC)c12
InChIKey: YLAMTIVFFOKICM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 420.54, ALogP 4.63, HBA 7, HBD 0, PSA 71.27, QED 0.6
Compound (SMILES): COc1ccccc1-c1csc2nc(N3C4CCC3CC(OC)C4)nc(N3C4CCC3CC(OC)C4)c12
InChIKey: UFTOSKQLUPNMNR-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 520.7, ALogP 5.66, HBA 8, HBD 0, PSA 59.95, QED 0.42
Compound (SMILES): COC1CC2CCC(C1)N2c1nc(N2CCOC(C(N)=O)C2)nc2scc(-c3ccccc3Cl)c12
InChIKey: DUYXYSDCHHVARC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 514.05, ALogP 3.85, HBA 8, HBD 1, PSA 93.81, QED 0.55
Compound (SMILES): COc1ccccc1-c1csc2nc(N3CCOC(C(N)=O)C3)nc(N3C4CCC3CC(OC)C4)c12
InChIKey: AEUAYRDWDYTYDL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.63, ALogP 3.2, HBA 9, HBD 1, PSA 103.04, QED 0.54
Compound (SMILES): NC(=O)C1CCCN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)C1
InChIKey: ZMYLTWRGTKELPC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.03, ALogP 4.08, HBA 7, HBD 1, PSA 84.58, QED 0.6
Compound (SMILES): NC(=O)C1CCCN(c2nc(N3C4CCC3COC4)nc3scc(-c4ccccc4Cl)c23)C1
InChIKey: WXBDDEVFXGRCOL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.03, ALogP 4.08, HBA 7, HBD 1, PSA 84.58, QED 0.6
Compound (SMILES): NC(=O)C1CCN(c2nc(N3C4CCC3CC(O)C4)nc3scc(-c4ccccc4Cl)c23)C1
InChIKey: FDOIAEULPIRXEF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.03, ALogP 3.82, HBA 7, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): COc1ccccc1-c1csc2nc(N3C4CCC3CC(CO)C4)nc(N3CCNC(=O)C3)c12
InChIKey: BGUZONSTLDAXQQ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 479.61, ALogP 3.04, HBA 8, HBD 2, PSA 90.82, QED 0.58
Compound (SMILES): COc1ccccc1-c1csc2nc(N3C4CCC3CC(O)C4)nc(N3CCC(C(N)=O)C3)c12
InChIKey: LCDRNCPMNGIUGY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.61, ALogP 3.17, HBA 8, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): NC(=O)C1CCN(c2nc(N3C4CCC3COC4)nc3scc(-c4ccccc4Cl)c23)C1
InChIKey: LZLPGRRJHQIVAW-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470, ALogP 3.69, HBA 7, HBD 1, PSA 84.58, QED 0.63
Compound (SMILES): NC(=O)C1CN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)CCN1
InChIKey: YEYBLTBFYKGJRD-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 485.01, ALogP 2.64, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): NC(=O)C1CN(c2nc(N3C4CCC3COC4)nc3scc(-c4ccccc4Cl)c23)CCN1
InChIKey: NPWREBNEFHADSO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.01, ALogP 2.64, HBA 8, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): COc1ccccc1-c1csc2nc(N3CCOC(C(N)=O)C3)nc(N3C4CCC3COC4)c12
InChIKey: CGAAAAIXPBDUCL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.58, ALogP 2.43, HBA 9, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): COc1ccccc1-c1csc2nc(N3C4CCC3COC4)nc(N3CCOC(C(N)=O)C3)c12
InChIKey: TUZUMSRHOXJSQZ-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 481.58, ALogP 2.43, HBA 9, HBD 1, PSA 103.04, QED 0.59
Compound (SMILES): NC(=O)C1CN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)CCO1
InChIKey: GLJMYWZKGKECJS-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 486, ALogP 3.07, HBA 8, HBD 1, PSA 93.81, QED 0.61
Compound (SMILES): OC1CC2CCC(C1)N2c1nc(N2C3CCC2COC3)c2c(-c3ccccc3Cl)csc2n1
InChIKey: NYKMRAQXFNTNMY-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 483.04, ALogP 4.87, HBA 7, HBD 1, PSA 61.72, QED 0.57
Compound (SMILES): NC(=O)C1CCN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)C1
InChIKey: ODLBULRMDYQBJE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470, ALogP 3.69, HBA 7, HBD 1, PSA 84.58, QED 0.63
Compound (SMILES): Clc1ccccc1-c1csc2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)c12
InChIKey: ORRYSGKRWYJZKF-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.01, ALogP 4.75, HBA 7, HBD 0, PSA 50.72, QED 0.55
Compound (SMILES): O=C1CN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)CCN1
InChIKey: HPLSAMTUEKEVGV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.97, ALogP 3.32, HBA 7, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): Clc1ccccc1-c1csc2nc(N3CCOCC3)nc(N3C4CCC3COC4)c12
InChIKey: LUGQPMFVQUQGLG-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.97, ALogP 4.22, HBA 7, HBD 0, PSA 50.72, QED 0.61
Compound (SMILES): OC1CCN(c2nc(N3C4CCC3COC4)c3c(-c4ccccc4Cl)csc3n2)C1
InChIKey: FONBDYDZHOQSCV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.97, ALogP 3.95, HBA 7, HBD 1, PSA 61.72, QED 0.66
Compound (SMILES): COc1ncccc1-c1csc2ncnc(N3C4CCC3CC(CNC3CCC3)C4)c12
InChIKey: VIXJMKGIAXTRNN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63251
Assay: Inhibition of rat Kir3.1/Kir3.4 expressed in HEK293 cells assessed as reduction in depolarizing voltage step-induced recombinant G-protein activated inward rectifier current by Q-patch automated patch clamp method
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 435.6, ALogP 4.65, HBA 7, HBD 1, PSA 63.17, QED 0.61
Compound (SMILES): Cc1cc2c(cc1-c1cnc(OCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIKey: DISKBJQZHVUTRK-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 408.76, ALogP 5.15, HBA 5, HBD 0, PSA 53.47, QED 0.6
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2ccccc2F)nc1
InChIKey: SLHMKIFZLKLVFR-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 350.32, ALogP 4.25, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cccc2F)nc1
InChIKey: JZKAXYYHWSWINW-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.31, ALogP 4.39, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)cc1F
InChIKey: OOCSVMNMAALMAP-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 386.3, ALogP 4.53, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIKey: NATALHCUHSIDAV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.75, ALogP 5.61, HBA 4, HBD 1, PSA 43.38, QED 0.57
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIKey: YMZUHOSJDOLEJQ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.34, ALogP 5.27, HBA 4, HBD 1, PSA 43.38, QED 0.62
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)cn1)OC(F)(F)O2
InChIKey: LUZPKYMYKKLPPR-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 390.34, ALogP 5.27, HBA 4, HBD 1, PSA 43.38, QED 0.62
Compound (SMILES): Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl
InChIKey: VNKRULBLDZWQMS-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 427.21, ALogP 6.13, HBA 4, HBD 1, PSA 43.38, QED 0.54
Compound (SMILES): FC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4Cl)nc3)cc2O1
InChIKey: VBUOYDRHEOUCES-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 409.22, ALogP 5.99, HBA 4, HBD 1, PSA 43.38, QED 0.58
Compound (SMILES): Fc1ccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c(Cl)c1
InChIKey: IFUIPGPHXJOQGH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 427.21, ALogP 6.13, HBA 4, HBD 1, PSA 43.38, QED 0.54
Compound (SMILES): COc1ccccc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIKey: ATJZJFNKLXGVLI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 404.8, ALogP 5.34, HBA 5, HBD 1, PSA 52.61, QED 0.62
Compound (SMILES): Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1
InChIKey: VQLUDVVLMTYQHA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.76, ALogP 5.47, HBA 4, HBD 1, PSA 43.38, QED 0.64
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)CCC2
InChIKey: QWIOZAZVNUWPFH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 350.41, ALogP 5.44, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): Cc1ccccc1CNc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cn1
InChIKey: MBPRBMDDBLSBKX-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.38, ALogP 5.3, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3ccccc3Cl)nc1)OC(F)(F)O2
InChIKey: OZQKZLXKHACBKG-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 388.8, ALogP 5.64, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3ccccc3F)nc1)OC(F)(F)O2
InChIKey: WUNPDOLKYDVBIY-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 372.35, ALogP 5.13, HBA 4, HBD 1, PSA 43.38, QED 0.69
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIKey: BYKSGIBZZYJFEU-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 406.79, ALogP 5.78, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NCc3c(F)cc(F)cc3F)cn1)OC(F)(F)O2
InChIKey: DBZZSOMQAHKBJT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 409.31, ALogP 4.8, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OCCO2
InChIKey: RHXJHBCGYPESSM-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 368.38, ALogP 4.72, HBA 4, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OCCO3)cn1
InChIKey: GLYLTGABZNXPCI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 388.8, ALogP 5.06, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): Cc1cc(F)ccc1CNc1ccc(-c2nc3c(cc2Cl)OCCO3)cn1
InChIKey: TYLYZQCUXXHCHC-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96D31
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 385.83, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)ccc(F)c2F)nc1
InChIKey: GLURMROUHGYRED-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.53, HBA 4, HBD 1, PSA 42.74, QED 0.53
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2ccc(F)cc2F)nc1
InChIKey: DTQCPVMYKXVJRV-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.31, ALogP 4.39, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cc(F)cc2F)nc1
InChIKey: RLYFWFGERVZBGJ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.53, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cncc2F)nc1
InChIKey: DQSWFCKIRZAYPZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 369.3, ALogP 3.79, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Cc1cccc(F)c1CNc1ccc(-c2cc(C(F)(F)F)nn2C)cn1
InChIKey: YCLZESJJLPHDMB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 364.35, ALogP 4.56, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cc(F)cc2F)cn1
InChIKey: JBMBJBGVGQXTGU-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.53, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(NCc2ccccc2F)cn1
InChIKey: LVINYKJQMUCKRG-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 364.35, ALogP 4.74, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cccc2F)cn1
InChIKey: LRYKFWHCVGXLFS-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 382.34, ALogP 4.87, HBA 4, HBD 1, PSA 42.74, QED 0.64
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cc(F)cc2F)cn1
InChIKey: SGEFAKQWEPCEQI-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 400.33, ALogP 5.01, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ncc(NCc2c(F)cccc2F)cc1F
InChIKey: IGIIFRZHXUBQPE-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.53, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)nc1
InChIKey: XDUZVXZUJVTOIO-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 369.3, ALogP 3.79, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2ccccc2F)nc1
InChIKey: WCLROHKKQYMCOA-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 351.31, ALogP 3.65, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cn1
InChIKey: DWSTXONOVMIFSC-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 422.28, ALogP 5.2, HBA 4, HBD 1, PSA 42.74, QED 0.59
Compound (SMILES): Fc1cc(F)c(CNc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cn2)c(F)c1
InChIKey: YJQZXLGMJDQQKZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 440.27, ALogP 5.33, HBA 4, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)cccc2F)nc1
InChIKey: QAWJFNWFRINMMU-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.31, ALogP 4.48, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)cc(F)cc2F)nc1
InChIKey: GUKIOYBVVCEJCO-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 386.3, ALogP 4.62, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)cncc2F)nc1
InChIKey: PXNJUAWMZCIMPM-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 369.3, ALogP 3.88, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Cc1c(F)cccc1CNc1ccc(-n2cc(C(F)(F)F)nc2C)cn1
InChIKey: ZNTPEIMLMUBAKR-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 364.35, ALogP 4.65, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cccc2F)nc1
InChIKey: CSLPAGRKXQMDMT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.31, ALogP 4.48, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cc(F)cc2F)nc1
InChIKey: CIGKJEOMTUZQNT-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.62, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): COc1cc(F)c(CNc2ccc(-n3nc(C(F)(F)F)cc3C)cn2)c(F)c1
InChIKey: WOLMWVRDIPTCLL-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.33, ALogP 4.49, HBA 5, HBD 1, PSA 51.97, QED 0.64
Compound (SMILES): Cc1c(F)cccc1CNc1ccc(-n2nc(C(F)(F)F)cc2C)cn1
InChIKey: YTWIJOLSIHPTLT-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 364.35, ALogP 4.65, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cncc2F)nc1
InChIKey: LJGOMWPSOZEKFN-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.3, ALogP 3.88, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Fc1cccc(F)c1CNc1ncc(Oc2ccccc2C(F)(F)F)cn1
InChIKey: JZNFJBJFKXHYMF-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 381.3, ALogP 5.18, HBA 4, HBD 1, PSA 47.04, QED 0.62
Compound (SMILES): COc1cc(F)c(CNc2ncc(-c3cc4c(cc3C)OC(F)(F)O4)cn2)c(F)c1
InChIKey: OJVCSYNMLMXRSI-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 421.35, ALogP 4.67, HBA 6, HBD 1, PSA 65.5, QED 0.6
Compound (SMILES): COc1cc(C)c(-c2cnc(NCc3c(F)cccc3F)nc2)cn1
InChIKey: AYUGLQZBCOPLGZ-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 342.35, ALogP 3.75, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): Cc1cc(Cl)ncc1-c1cnc(NCc2c(F)cc(Cl)cc2F)nc1
InChIKey: XEBPJLJFEYTPLW-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 381.21, ALogP 5.04, HBA 4, HBD 1, PSA 50.7, QED 0.64
Compound (SMILES): Fc1ccc(C(F)(F)F)c(Oc2ccc(NCc3c(F)cccc3F)nc2)c1
InChIKey: NGOWIRFSYFOYRF-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 398.31, ALogP 5.92, HBA 3, HBD 1, PSA 34.15, QED 0.54
Compound (SMILES): Fc1cc(F)c(CNc2ccc(Oc3ccccc3C(F)(F)F)cn2)c(F)c1
InChIKey: QBVZCSYXVKIVPB-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 398.31, ALogP 5.92, HBA 3, HBD 1, PSA 34.15, QED 0.54
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(Oc2ccccc2C(F)(F)F)cn1
InChIKey: IIWONUIHDVIBFE-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 380.32, ALogP 5.78, HBA 3, HBD 1, PSA 34.15, QED 0.57
Compound (SMILES): CCc1ccccc1Oc1ccc(NCc2c(F)cc(F)cc2F)nc1
InChIKey: PTWGRLVFLLMZSU-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 358.36, ALogP 5.47, HBA 3, HBD 1, PSA 34.15, QED 0.63
Compound (SMILES): CCc1ccccc1Oc1ccc(NCc2c(F)cccc2F)nc1
InChIKey: FQPAYCMWWYSEKT-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 340.37, ALogP 5.33, HBA 3, HBD 1, PSA 34.15, QED 0.66
Compound (SMILES): Fc1cc(F)c(CNc2ccc(Oc3cc(F)ccc3C(F)(F)F)cn2)c(F)c1
InChIKey: HLYXQSQKDWWBSI-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 416.3, ALogP 6.06, HBA 3, HBD 1, PSA 34.15, QED 0.51
Compound (SMILES): Fc1ccc(C(F)(F)F)c(Oc2ccc(NCc3c(F)cncc3F)nc2)c1
InChIKey: BZYTZSSKJMSJKE-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 399.29, ALogP 5.32, HBA 4, HBD 1, PSA 47.04, QED 0.59
Compound (SMILES): Fc1cc(F)c(CNc2ccc(Oc3cc(C(F)(F)F)ccc3C(F)(F)F)cn2)c(F)c1
InChIKey: DPSCVABMFPBXTR-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 466.3, ALogP 6.94, HBA 3, HBD 1, PSA 34.15, QED 0.41
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(Oc2cc(C(F)(F)F)ccc2C(F)(F)F)cn1
InChIKey: PEUIPSNSABAKJJ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 448.31, ALogP 6.8, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2ccccc2F)nc1N
InChIKey: TZZBLKWQCQDEOH-UHFFFAOYSA-N
Target: ORAI1/STIM1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13586
Assay: Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 365.33, ALogP 3.83, HBA 5, HBD 2, PSA 68.76, QED 0.69
Compound (SMILES): CCOC(=O)c1nnsc1Nc1ccccc1
InChIKey: ZVDRTZFPDVVNHO-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.29, ALogP 2.46, HBA 6, HBD 1, PSA 64.11, QED 0.84
Compound (SMILES): O=C(O)c1nnsc1Nc1ccccc1
InChIKey: VDYWARQOMNLZJT-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.24, ALogP 1.98, HBA 5, HBD 2, PSA 75.11, QED 0.83
Compound (SMILES): NC(=O)c1nnsc1Nc1ccc(Br)cc1
InChIKey: YHWQBHLGEOCELB-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.15, ALogP 2.14, HBA 5, HBD 2, PSA 80.9, QED 0.91
Compound (SMILES): COc1ccc(Nc2snnc2C(N)=O)cc1
InChIKey: GRXDOIIIAOUWCN-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.28, ALogP 1.39, HBA 6, HBD 2, PSA 90.13, QED 0.86
Compound (SMILES): CCOC(=O)Nc1snnc1C(N)=O
InChIKey: SBXYZIWPGKMIBP-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 216.22, ALogP 0.21, HBA 6, HBD 2, PSA 107.2, QED 0.75
Compound (SMILES): NC(=O)c1nnsc1NC12CC3CC(CC(C3)C1)C2
InChIKey: LTPQIWYDSJSQJZ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.38, ALogP 2.02, HBA 5, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): NC(=O)c1nnsc1NC1CCCCC1
InChIKey: ZCPOYWHHBYYLGR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 226.3, ALogP 1.38, HBA 5, HBD 2, PSA 80.9, QED 0.82
Compound (SMILES): NC(=O)c1nnsc1Nc1cccc2ccccc12
InChIKey: WWWJZOOFMLPYFO-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 270.32, ALogP 2.53, HBA 5, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): NC(=O)c1nnsc1NCc1ccccc1
InChIKey: NYVHCTIGICPPKX-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.28, ALogP 1.25, HBA 5, HBD 2, PSA 80.9, QED 0.83
Compound (SMILES): NC(=O)c1nnsc1NC(=O)c1ccccc1
InChIKey: SKQFJNMOXBEPSN-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full length recombinant GST-tagged ILK (unknown origin) expressed in baculovirus infected insect Sf9 cells using CKRRRLASLR as substrate incubated for 15 mins by scintillation counting analysis in presence of radiolabelled phosphate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.27, ALogP 0.89, HBA 5, HBD 2, PSA 97.97, QED 0.84