lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1nccc1Nc1cc(C2CCCNC2)nc2c(-c3cnn(C)c3)cnn12
InChIKey: RLJPBCQMVIJTBN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 391.48, ALogP 2.56, HBA 9, HBD 2, PSA 89.89, QED 0.54
Compound (SMILES): Cn1cc(-c2cnn3c(Nc4nncs4)cc(C4CCCNC4)nc23)cn1
InChIKey: UZQLUCAWINOHJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.47, ALogP 2.19, HBA 10, HBD 2, PSA 97.85, QED 0.56
Compound (SMILES): Cn1cc(-c2cnn3c(Nc4ccccn4)cc(C4CCCNC4)nc23)cn1
InChIKey: JABANGKXVZEAJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 374.45, ALogP 2.74, HBA 8, HBD 2, PSA 84.96, QED 0.57
Compound (SMILES): Cn1cc(-c2cnn3c(Nc4nccs4)cc(C4CCCNC4)nc23)cn1
InChIKey: FETYCYPVRKGWBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.48, ALogP 2.8, HBA 9, HBD 2, PSA 84.96, QED 0.57
Compound (SMILES): Cc1cc(Nc2cc(C3CCCNC3)nc3c(-c4cnn(C)c4)cnn23)no1
InChIKey: NBGNQRDSPMRZAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 378.44, ALogP 2.64, HBA 9, HBD 2, PSA 98.1, QED 0.56
Compound (SMILES): [O-][n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1
InChIKey: FOIWJMGHUDACNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.24, ALogP 3.54, HBA 5, HBD 1, PSA 69.16, QED 0.41
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CNCc3ccc(Cl)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: JFRKKNNHRAEDBO-NMFUWQPSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity after 1 hr by ELISA
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.79, ALogP -0.4, HBA 7, HBD 4, PSA 116.58, QED 0.57
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CNCc3c(F)cccc3Cl)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YEQGFRCUOZZJID-NMFUWQPSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity after 1 hr by ELISA
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.78, ALogP -0.26, HBA 7, HBD 4, PSA 116.58, QED 0.56
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CNCc3c(Cl)cccc3Cl)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: MAVCWGFFTPLQSA-NMFUWQPSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity after 1 hr by ELISA
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 402.23, ALogP 0.25, HBA 7, HBD 4, PSA 116.58, QED 0.57
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: KOKSOMLIEPOZMK-NMFUWQPSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity after 1 hr by ELISA
Measurement: IC50 = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 367.79, ALogP -0.4, HBA 7, HBD 4, PSA 116.58, QED 0.57
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CNCc3ccc(Cl)cc3)[C@@H](O)[C@H]2O)cc1F
InChIKey: KVDQFROSMJKVFW-RGCMKSIDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity after 1 hr by ELISA
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 385.78, ALogP -0.26, HBA 7, HBD 4, PSA 116.58, QED 0.56
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CNCc3c(F)cccc3Cl)[C@@H](O)[C@H]2O)cc1F
InChIKey: QDZWTWYBQDDAMU-RGCMKSIDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity after 1 hr by ELISA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.77, ALogP -0.12, HBA 7, HBD 4, PSA 116.58, QED 0.55
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CNCc3c(Cl)cccc3Cl)[C@@H](O)[C@H]2O)cc1F
InChIKey: ZDTAWLLTKHWJDW-RGCMKSIDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity after 1 hr by ELISA
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.22, ALogP 0.39, HBA 7, HBD 4, PSA 116.58, QED 0.56
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@H]2O)cc1F
InChIKey: NMIPUPLWOJRPEW-RGCMKSIDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase activity after 1 hr by ELISA
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.78, ALogP -0.26, HBA 7, HBD 4, PSA 116.58, QED 0.56
Compound (SMILES): NC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN(C)C1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CNC1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: OBKCQTGBMZHBFE-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 293.2, ALogP 4.54, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: RYIJMRFACOYPNH-OAHLLOKOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 307.22, ALogP 4.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: UEPBVWIBDNMJPA-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 321.25, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): NC1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RAQYAPJFZWPJNL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 293.2, ALogP 4.01, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CN(C)C1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RRPWTJMHWMGFPI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 321.25, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CNC1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VNSMQTHLCZBNAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 307.22, ALogP 4.28, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): N[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RAQYAPJFZWPJNL-NSHDSACASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 293.2, ALogP 4.01, HBA 2, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): CN[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VNSMQTHLCZBNAH-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 307.22, ALogP 4.28, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RRPWTJMHWMGFPI-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant 5HT transporter
Measurement: IC50 = 5558 nM (pChEMBL 5.25)
Descriptors: MW 321.25, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=c1cc(CSc2ccc(Cl)cc2)[nH][nH]1
InChIKey: KNBMOSHSMIPGFM-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 240.72, ALogP 2.65, HBA 2, HBD 2, PSA 48.65, QED 0.81
Compound (SMILES): Cn1[nH]c(CSc2ccc(Cl)cc2)cc1=O
InChIKey: FPBSAQDOGXIBNI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Total Fluorescence Counterscreen for Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1463 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.74, ALogP 2.66, HBA 3, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): O=c1cc(CSc2c(Cl)cccc2Cl)[nH][nH]1
InChIKey: JNYBPVQKYMWLCH-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 275.16, ALogP 3.3, HBA 2, HBD 2, PSA 48.65, QED 0.84
Compound (SMILES): O=c1cc(CSc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIKey: XEMDSKBGRCVJRI-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of SOD1 G93A mutant aggregation-induced cytotoxicity in rat PC12 cells incubated for 24 hrs and measured 72 hrs post compound dose by cytotoxicity protection assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 275.16, ALogP 3.3, HBA 2, HBD 2, PSA 48.65, QED 0.84
Compound (SMILES): Nc1nccc2cc(O[C@@H]3CCCNC3)ccc12
InChIKey: YHTZIHUTLKKYNH-GFCCVEGCSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 243.31, ALogP 1.95, HBA 4, HBD 2, PSA 60.17, QED 0.85
Compound (SMILES): Nc1nccc2cc(OC3CCNCC3)ccc12
InChIKey: UGSDSQFJPYSXPI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 243.31, ALogP 1.95, HBA 4, HBD 2, PSA 60.17, QED 0.85
Compound (SMILES): Nc1nccc2cc(O[C@@H]3CCCN(Cc4ccccc4)C3)ccc12
InChIKey: IZFFAYAQVHNZHH-LJQANCHMSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.43, ALogP 3.86, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): Nc1nccc2cc(O[C@H]3CCCN(Cc4ccccc4)C3)ccc12
InChIKey: IZFFAYAQVHNZHH-IBGZPJMESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 333.43, ALogP 3.86, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): Nc1nccc2cc(OC3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: PHZXMRQUAYLRPH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 333.43, ALogP 3.86, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](Oc2ccc3c(N)nccc3c2)C1
InChIKey: QWXDZPSFGKFBSR-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.4, ALogP 1.62, HBA 5, HBD 1, PSA 85.52, QED 0.93
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: CTGVOLFEVRPTNS-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.73, ALogP 5.84, HBA 6, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC(C)C)cc3)n2)C2CCCC2)cc1
InChIKey: LZSJGBRKLXWGBL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 513.73, ALogP 5.7, HBA 6, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): CCN(CC)Cc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: QQOHHVBBSPVBNM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 513.73, ALogP 5.79, HBA 6, HBD 0, PSA 62.74, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC(C)(C)C)cc3)n2)C2CCCC2)cc1
InChIKey: AIIRTNRFIHOHNN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 527.76, ALogP 6.09, HBA 6, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): CCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: MWDHQTRUMQSCEX-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 499.7, ALogP 5.45, HBA 6, HBD 1, PSA 71.53, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCC4CCCCC4)cc3)n2)C2CCCC2)cc1
InChIKey: LJDVQUIEOMPMNW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 553.79, ALogP 6.62, HBA 6, HBD 1, PSA 71.53, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(CNCc4ccoc4)cc3)n2)C2CCCC2)cc1
InChIKey: IJLFSDUMPYNLFI-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 537.71, ALogP 5.84, HBA 7, HBD 1, PSA 84.67, QED 0.26
Compound (SMILES): COc1ccc(CNCc2ccc(-c3nc(CN(C4CCCC4)S(=O)(=O)c4ccc(OC)cc4)cs3)cc2)cc1
InChIKey: YPQMJUGTEBCYES-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 577.77, ALogP 6.25, HBA 7, HBD 1, PSA 80.76, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C2CCCC2)cc1
InChIKey: DBHYMGUPNXEPMY-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 471.6, ALogP 4.05, HBA 6, HBD 1, PSA 102.59, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)C2CCCC2)cc1
InChIKey: MKBUSCBMDIFKTG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.66, ALogP 4.65, HBA 6, HBD 0, PSA 79.81, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(-c3ccc(C(=O)O)cc3)n2)C2CCCC2)cc1
InChIKey: HXZARSWUGDEICB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.59, ALogP 4.65, HBA 6, HBD 1, PSA 96.8, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(NC(=O)c3cccnc3)n2)C2CCCC2)cc1
InChIKey: YNZZPSFBVUYMHB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 472.59, ALogP 3.93, HBA 7, HBD 1, PSA 101.49, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(NC(=O)c3ccncc3)n2)C2CCCC2)cc1
InChIKey: XDDNUQDQVFAWBU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.59, ALogP 3.93, HBA 7, HBD 1, PSA 101.49, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: FQRUABUJQJJDEF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.63, ALogP 4.55, HBA 7, HBD 1, PSA 97.83, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2csc(NC(=O)C(C)C)n2)C2CCCC2)cc1
InChIKey: AEDDFKRHXDAVJV-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 437.59, ALogP 3.88, HBA 6, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): CCCCNCc1ccc(-c2cccc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: PUELNLUTVALFIG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 507.7, ALogP 5.78, HBA 5, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): CCCCNCc1ccc(-c2cccc(C(C)N(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: SIPOPCCIDZIEBA-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 521.73, ALogP 6.34, HBA 5, HBD 1, PSA 71.53, QED 0.28
Compound (SMILES): CCCCNCc1ccc(-c2csc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIKey: ZPQAPQRWGBOGAD-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 512.74, ALogP 6.45, HBA 5, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): CCCCNCc1ccc(-c2ccc(F)c(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIKey: LXQJRVOUTZFLSN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 524.7, ALogP 6.52, HBA 4, HBD 1, PSA 58.64, QED 0.27
Compound (SMILES): CCCCNCc1ccc(-c2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)cc3)ccc2F)cc1
InChIKey: QCJJHPGAMUPDQY-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 524.7, ALogP 6.52, HBA 4, HBD 1, PSA 58.64, QED 0.27
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3cccc(OC)c3)cs2)cc1
InChIKey: LETHYNKJEAZBKZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513.73, ALogP 5.84, HBA 6, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccccc3OC)cs2)cc1
InChIKey: LVAZQIJFRVOZAF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 513.73, ALogP 5.84, HBA 6, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC)c(OC)c3)cs2)cc1
InChIKey: YXZROCSVGRUEGS-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 543.76, ALogP 5.85, HBA 7, HBD 1, PSA 80.76, QED 0.27
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC(C)C)cc3)cs2)cc1
InChIKey: RPWCPXPLBMWKRK-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 541.78, ALogP 6.62, HBA 6, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: KUCOHCRXHSTSOZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 567.7, ALogP 6.73, HBA 6, HBD 1, PSA 71.53, QED 0.25
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccc(F)cc3)cs2)cc1
InChIKey: UMTVURUICSFHRQ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.69, ALogP 5.97, HBA 5, HBD 1, PSA 62.3, QED 0.33
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3ccccc3)cs2)cc1
InChIKey: WRRJXQBXPZXNEL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.7, ALogP 5.83, HBA 5, HBD 1, PSA 62.3, QED 0.35
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCCC3)S(=O)(=O)c3cccc(NC(C)=O)c3)cs2)cc1
InChIKey: JRVRQJGUHSOXES-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 540.76, ALogP 5.79, HBA 6, HBD 2, PSA 91.4, QED 0.28
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN([C@@H]3CCOC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: MPGDQYRIOKKHPX-HSZRJFAPSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 515.7, ALogP 4.69, HBA 7, HBD 1, PSA 80.76, QED 0.35
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCOCC3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: JOGWFVJXSCTYFV-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 529.73, ALogP 5.08, HBA 7, HBD 1, PSA 80.76, QED 0.33
Compound (SMILES): CCCCNCc1ccc(-c2nc(CN(C3CCS(=O)(=O)C3)S(=O)(=O)c3ccc(OC)cc3)cs2)cc1
InChIKey: DLIFUIXFNAQSIU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Antagonist activity at recombinant V1b receptor expressed in CHO cells assessed as inhibition of vasopressin-induced calcium release after 10 mins by Fluo4-AM staining
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 563.77, ALogP 4.09, HBA 8, HBD 1, PSA 105.67, QED 0.33
Compound (SMILES): Cc1cc(C2=C(c3ccccc3)CC3CCC2S3)on1
InChIKey: DNNGDLSNRHAHQR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 283.4, ALogP 4.56, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc(C2=C(c3ccc(F)cc3)CC3CCC2S3)on1
InChIKey: UFADDGMNQWXMSK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.39, ALogP 4.7, HBA 3, HBD 0, PSA 26.03, QED 0.8
Compound (SMILES): Cc1cc(C2=C(c3ccc(Cl)cc3)CC3CCC2S3)on1
InChIKey: UNLVZBINAUAFIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 317.84, ALogP 5.22, HBA 3, HBD 0, PSA 26.03, QED 0.76
Compound (SMILES): Cc1cc(C2=C(c3ccc(Br)cc3)CC3CCC2S3)on1
InChIKey: VFWWGMNGYMVIBX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 362.29, ALogP 5.32, HBA 3, HBD 0, PSA 26.03, QED 0.72
Compound (SMILES): Cc1cc(C2=C(c3ccc(Cl)c(Cl)c3)CC3CCC2S3)on1
InChIKey: UCZOFGRNAPWDMW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.29, ALogP 5.87, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): c1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1
InChIKey: BNMCKPDOHSHTAN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 345.47, ALogP 5.92, HBA 3, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): Fc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1
InChIKey: QYKXDVOUDRSNAP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 363.46, ALogP 6.06, HBA 3, HBD 0, PSA 26.03, QED 0.57
Compound (SMILES): Clc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1
InChIKey: VKIMHTMOOFWQDW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 379.91, ALogP 6.57, HBA 3, HBD 0, PSA 26.03, QED 0.51
Compound (SMILES): Brc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1
InChIKey: HWUDNPRGWFSDEO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.36, ALogP 6.68, HBA 3, HBD 0, PSA 26.03, QED 0.47
Compound (SMILES): Clc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1Cl
InChIKey: BLHHCJYOCBBQLB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.36, ALogP 7.23, HBA 3, HBD 0, PSA 26.03, QED 0.45
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccccc2)S3)on1
InChIKey: FXYSWUQDXHEYNK-UMAGBFNSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 285.41, ALogP 4.52, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccc(F)cc2)S3)on1
InChIKey: LXAGRMZFEDEAAM-UMAGBFNSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 303.4, ALogP 4.66, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccc(Cl)cc2)S3)on1
InChIKey: XSRDSAWNNVBILO-UMAGBFNSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 319.86, ALogP 5.17, HBA 3, HBD 0, PSA 26.03, QED 0.76
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccc(Br)cc2)S3)on1
InChIKey: YEUFVHULUPJOQC-UMAGBFNSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 364.31, ALogP 5.28, HBA 3, HBD 0, PSA 26.03, QED 0.73
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@H]2c2ccc(Cl)c(Cl)c2)S3)on1
InChIKey: JHGFPQGHZNDWJN-KKZFSKEWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 101.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.3, ALogP 5.83, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): c1ccc(-c2cc(C3C4CCC(C[C@H]3c3ccccc3)S4)on2)cc1
InChIKey: GGNBFDVFZAGDEV-PBWJLWFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.48, ALogP 5.88, HBA 3, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): Fc1ccc([C@@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1
InChIKey: LSHLQBBAJNMIOH-PBWJLWFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 365.47, ALogP 6.02, HBA 3, HBD 0, PSA 26.03, QED 0.57
Compound (SMILES): Clc1ccc([C@@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1
InChIKey: RHCGODMTXRAWCK-PBWJLWFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 381.93, ALogP 6.53, HBA 3, HBD 0, PSA 26.03, QED 0.52
Compound (SMILES): Brc1ccc([C@@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1
InChIKey: USDVATJLQVYHIW-PBWJLWFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.38, ALogP 6.64, HBA 3, HBD 0, PSA 26.03, QED 0.47
Compound (SMILES): Clc1ccc([C@@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1Cl
InChIKey: KWPJGSRDVFKINU-DUKDKBGRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.37, ALogP 7.18, HBA 3, HBD 0, PSA 26.03, QED 0.45
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccccc2)S3)on1
InChIKey: FXYSWUQDXHEYNK-VVBDHPJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 285.41, ALogP 4.52, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(F)cc2)S3)on1
InChIKey: LXAGRMZFEDEAAM-VVBDHPJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.4, ALogP 4.66, HBA 3, HBD 0, PSA 26.03, QED 0.81
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)cc2)S3)on1
InChIKey: XSRDSAWNNVBILO-VVBDHPJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 319.86, ALogP 5.17, HBA 3, HBD 0, PSA 26.03, QED 0.76
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Br)cc2)S3)on1
InChIKey: YEUFVHULUPJOQC-VVBDHPJYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.31, ALogP 5.28, HBA 3, HBD 0, PSA 26.03, QED 0.73
Compound (SMILES): Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)c(Cl)c2)S3)on1
InChIKey: JHGFPQGHZNDWJN-LOGSSTAJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 354.3, ALogP 5.83, HBA 3, HBD 0, PSA 26.03, QED 0.68
Compound (SMILES): c1ccc(-c2cc(C3C4CCC(C[C@@H]3c3ccccc3)S4)on2)cc1
InChIKey: GGNBFDVFZAGDEV-ACDROJECSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.48, ALogP 5.88, HBA 3, HBD 0, PSA 26.03, QED 0.59
Compound (SMILES): Fc1ccc([C@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1
InChIKey: LSHLQBBAJNMIOH-ACDROJECSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.47, ALogP 6.02, HBA 3, HBD 0, PSA 26.03, QED 0.57
Compound (SMILES): Clc1ccc([C@H]2CC3CCC(S3)C2c2cc(-c3ccccc3)no2)cc1Cl
InChIKey: KWPJGSRDVFKINU-JFNOIUHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human DAT transfected cell membrane
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.37, ALogP 7.18, HBA 3, HBD 0, PSA 26.03, QED 0.45
Compound (SMILES): c1cc2nc3c(c(N4CCC4)n2n1)CCNCC3
InChIKey: OXSBNXICTJBRGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 243.31, ALogP 0.63, HBA 5, HBD 1, PSA 45.46, QED 0.8
Compound (SMILES): c1cc2nc3c(c(N4CCCC4)n2n1)CCNCC3
InChIKey: SZYAPIOMACUCDF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 257.34, ALogP 1.02, HBA 5, HBD 1, PSA 45.46, QED 0.83
Compound (SMILES): c1cc2nc3c(c(N4CCCCC4)n2n1)CCNCC3
InChIKey: UROKAICMVLKJBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 4564 nM (pChEMBL 5.340000152587891)
Descriptors: MW 271.37, ALogP 1.41, HBA 5, HBD 1, PSA 45.46, QED 0.85
Compound (SMILES): CCN(C)c1c2c(nc3ccnn13)CCNCC2
InChIKey: RARQMZVTBUEGEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 245.33, ALogP 0.87, HBA 5, HBD 1, PSA 45.46, QED 0.85
Compound (SMILES): CCNc1c2c(nc3ccnn13)CCNCC2
InChIKey: XEJGTSRXQHSTCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 231.3, ALogP 0.85, HBA 5, HBD 2, PSA 54.25, QED 0.8
Compound (SMILES): c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: KEOBEGKGLRTEQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 335.41, ALogP 1.69, HBA 6, HBD 1, PSA 54.69, QED 0.79
Compound (SMILES): Fc1ccccc1OC1CN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIKey: PVOIHXADHTXDSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 353.4, ALogP 1.82, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): Fc1cccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIKey: UACUIHOXTMUHHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.4, ALogP 1.82, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): Fc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIKey: NQECMVQSEVFPOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 353.4, ALogP 1.82, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): COc1ccccc1OC1CN(c2c3c(nc4ccnn24)CCNCC3)C1
InChIKey: ZXMLRTRVPLFERQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in CHOK1 cells assessed as induction of intracellular calcium release by FLIPR assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 365.44, ALogP 1.69, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): O=c1[nH]c(=O)n(CCCCCCCCP(=O)(O)O)c2c[nH]cc12
InChIKey: JLLCVMXCBQCMGV-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase after 20 mins by scintillation counting
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 343.32, ALogP 1.54, HBA 4, HBD 4, PSA 128.18, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)c2cn(CCCCCCCCP(=O)(O)O)cc2[nH]1
InChIKey: JFOKCZIRDRQUSE-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase after 20 mins by scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.32, ALogP 1.54, HBA 4, HBD 4, PSA 128.18, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)c2cn(CCCCCCCCn3cc4[nH]c(=O)[nH]c(=O)c4c3)cc2[nH]1
InChIKey: MMUXFOSTXPQVTD-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibition of [3H]methylthymidine binding to Escherichia coli thymidine phosphorylase after 20 mins by scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 412.45, ALogP 1.39, HBA 6, HBD 4, PSA 141.3, QED 0.31
Compound (SMILES): CCCN[C@@H](C)c1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C(=O)N3C4CCC3CC4)cc12
InChIKey: CHORXNDLHAFLCJ-ANYOXOOPSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 471.69, ALogP 6.94, HBA 2, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): CCOC(=O)C(C)(C)c1ccc2c(c1)c([C@H](C)CO)c(-c1cc(C)cc(C)c1)n2C(=O)OC(C)(C)C
InChIKey: TYGGJSPSDQOABJ-HXUWFJFHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 493.64, ALogP 6.64, HBA 6, HBD 1, PSA 77.76, QED 0.39
Compound (SMILES): Cc1cc(C)cc(-c2cc3cc(C(C)(C)C(=O)N(C)C)ccc3n2CC(C)O)c1
InChIKey: DSFRUNSNUAICKP-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Blockade of Cav2.2 channel by fluorescent calcium-influx assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 392.54, ALogP 4.67, HBA 3, HBD 1, PSA 45.47, QED 0.69