lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NC(=O)c1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: XAFIRNUBGQUBMR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.85, HBA 3, HBD 4, PSA 107.65, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: FJRZRURKRDCIKZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 279.3, ALogP 1.85, HBA 3, HBD 4, PSA 107.65, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: GABSTTXPOCCMIK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 324.3, ALogP 1.76, HBA 5, HBD 4, PSA 150.79, QED 0.25
Compound (SMILES): CCNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: LXFOWNJJENAEOQ-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 514.99, ALogP 3.36, HBA 7, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): N=C(N)NC(=O)c1cccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1
InChIKey: XSPBLVGZEBZCJG-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 324.3, ALogP 1.76, HBA 5, HBD 4, PSA 150.79, QED 0.25
Compound (SMILES): N=C(N)NC(=O)c1ccccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: NRURZLYPRTWJRR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 324.3, ALogP 1.76, HBA 5, HBD 4, PSA 150.79, QED 0.25
Compound (SMILES): CCCNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: VUYWUZPXEINGGH-QGZVFWFLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 529.01, ALogP 3.75, HBA 7, HBD 2, PSA 90.98, QED 0.39
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2ccccc2)c(=O)c1=O
InChIKey: DZYVWZMRFNHMOU-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 577.06, ALogP 4.54, HBA 7, HBD 2, PSA 90.98, QED 0.27
Compound (SMILES): Cn1c(-c2ccc(C(=O)NC(=N)N)cc2)nc2ccccc21
InChIKey: IHKXTFJDHLDKKU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 293.33, ALogP 1.86, HBA 4, HBD 3, PSA 96.79, QED 0.5
Compound (SMILES): Cn1c(-c2cccc(C(=O)NC(=N)N)c2)nc2ccccc21
InChIKey: CKDKCLIWYGXBFP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 293.33, ALogP 1.86, HBA 4, HBD 3, PSA 96.79, QED 0.5
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(N)c(=O)c1=O
InChIKey: SVZACGGDLRYGPX-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.93, ALogP 2.51, HBA 7, HBD 2, PSA 104.97, QED 0.49
Compound (SMILES): Cn1c(-c2ccccc2C(=O)NC(=N)N)nc2ccccc21
InChIKey: BVKDOPCLJDYRSN-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 1.86, HBA 4, HBD 3, PSA 96.79, QED 0.5
Compound (SMILES): N=C(N)NC(=O)c1ccc(CSc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1
InChIKey: SOHUCAVOBQUGSO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.5, ALogP 4.15, HBA 4, HBD 4, PSA 107.65, QED 0.23
Compound (SMILES): N=C(N)NC(=O)c1ccc(CSc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)cc1
InChIKey: CMCYLKRJRAREGO-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 446.49, ALogP 4.05, HBA 6, HBD 4, PSA 150.79, QED 0.12
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN(C)C)c(=O)c1=O
InChIKey: RGLLJHCUQKTKGW-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 558.05, ALogP 2.9, HBA 8, HBD 2, PSA 94.22, QED 0.35
Compound (SMILES): N=C(N)NC(=O)c1ccc(CSc2ccc(-c3nc4ccccc4[nH]3)cc2)c(S(N)(=O)=O)c1
InChIKey: WLNYPRVBLQHHIP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 480.58, ALogP 2.79, HBA 6, HBD 5, PSA 167.81, QED 0.16
Compound (SMILES): N=C(N)NC(=O)c1ccc(CSc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c(S(N)(=O)=O)c1
InChIKey: FEGSNLYOSAMGCT-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.57, ALogP 2.7, HBA 8, HBD 5, PSA 210.95, QED 0.08
Compound (SMILES): COCCNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: PKBHNAIWHJDFAJ-QGZVFWFLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 545.01, ALogP 2.99, HBA 8, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCO)c(=O)c1=O
InChIKey: QFUOOSDIBULPDT-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.98, ALogP 2.33, HBA 8, HBD 3, PSA 111.21, QED 0.34
Compound (SMILES): N=C(N)NC(=O)c1ccc(CSc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c(Br)c1
InChIKey: IXMGLFOYHQWCHY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 525.39, ALogP 4.82, HBA 6, HBD 4, PSA 150.79, QED 0.09
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN)c(=O)c1=O
InChIKey: UJKOQKDKEVRFHE-MRXNPFEDSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 530, ALogP 2.3, HBA 8, HBD 3, PSA 117, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cc(C(=O)NC(=N)N)ccc1CSc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: VYJVZYXSHRLTRB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 524.58, ALogP 3.46, HBA 8, HBD 4, PSA 184.93, QED 0.09
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCCC2)c(=O)c1=O
InChIKey: GDUQGKWTKQKBSP-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 584.09, ALogP 3.44, HBA 8, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): N=C(N)NC(=O)c1ccc(CSc2ccc(-c3nc4cc([N+](=O)[O-])ccc4[nH]3)cc2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: UXNUTZARNHXIMV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in rat platelets by Platelet swelling assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 595.66, ALogP 3.07, HBA 9, HBD 4, PSA 197.4, QED 0.08
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCOCC2)c(=O)c1=O
InChIKey: PDPPVAWOMSYKMX-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 600.09, ALogP 2.67, HBA 9, HBD 2, PSA 103.45, QED 0.32
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCCN2CCNCC2)c(=O)c1=O
InChIKey: NJIUIOIOXNZKIA-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 599.11, ALogP 2.25, HBA 9, HBD 3, PSA 106.25, QED 0.29
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2ccccn2)c(=O)c1=O
InChIKey: UKLZWCUWYPDYAK-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 578.04, ALogP 3.94, HBA 8, HBD 2, PSA 103.87, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2cccnc2)c(=O)c1=O
InChIKey: CYGAJNKOYQUXNL-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 578.04, ALogP 3.94, HBA 8, HBD 2, PSA 103.87, QED 0.27
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCc2ccncc2)c(=O)c1=O
InChIKey: VSJZEZYNEKUFBD-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 578.04, ALogP 3.94, HBA 8, HBD 2, PSA 103.87, QED 0.27
Compound (SMILES): O[C@H]1[C@H](O)CN[C@H]1O
InChIKey: FNRDSSFSPPAIRA-UZBSEBFBSA-N
Target: Glucoamylase, intracellular sporulation-specific (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08019
Assay: Inhibition of yeast alpha-D-glucosidase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 119.12, ALogP -2.37, HBA 4, HBD 4, PSA 72.72, QED 0.29
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)/C=C/c1ccc(Cl)cc1Nc1c(N)c(=O)c1=O
InChIKey: CDFCCOBGVDQLRB-FUVBFXSKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.94, ALogP 3.15, HBA 6, HBD 2, PSA 95.74, QED 0.41
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2/C=C/C(=O)N2CCN(Cc3ccc(F)cc3)C[C@H]2C)c(=O)c1=O
InChIKey: SGTBGWQBBCGCKD-VGZDNEPHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 496.97, ALogP 3.61, HBA 6, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O
InChIKey: XQYASZNUFDVMFH-CQSZACIVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Binding affinity to mouse CCR1 by radioligand binding assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.9, ALogP 3.08, HBA 4, HBD 2, PSA 87.9, QED 0.73
Compound (SMILES): OC[C@H]1N=C[C@@H](O)[C@@H]1O
InChIKey: QUPCOXZVKXONSC-UOWFLXDJSA-N
Target: Glucoamylase, intracellular sporulation-specific (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08019
Assay: Inhibition of yeast alpha-D-glucosidase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 131.13, ALogP -1.85, HBA 4, HBD 3, PSA 73.05, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: XALJTPOAALNLJP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 547.61, ALogP 1.56, HBA 7, HBD 3, PSA 173.17, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: YTJNSUHDNZWJPI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 transfected in mouse melanoma cells
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 531.61, ALogP 1.44, HBA 6, HBD 3, PSA 163.94, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QSOYTCHABFMDFV-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin using Mca-Arg-Pro-Pro-Gly-Phe-Ser-Ala-Phe-Lys-(Dnp)-OH as substrate after 1 hr by fluorescence assay in presence of Brij-35
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 500.56, ALogP -0.8, HBA 8, HBD 4, PSA 185.2, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HFLSBITWFGZVGL-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nitrobenzylamide as substrate after 15 mins
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 562.63, ALogP 0.98, HBA 8, HBD 4, PSA 185.2, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: LQNSDZTXHZUYKJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 546.63, ALogP 0.86, HBA 7, HBD 4, PSA 175.97, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)NO)Cc2ccccc2)cc1
InChIKey: IIOCRGOBAHXAAI-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa pseudolysin using Abz-Ala-Gly-Leu-Ala-p-nitrobenzylamide as substrate after 15 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.49, ALogP 0, HBA 6, HBD 4, PSA 141.83, QED 0.31
Compound (SMILES): O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccccc3)CCC2)c1
InChIKey: NEORUQGSXSELGQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 370.45, ALogP 6.06, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccc(F)cc3F)CCC2)c1
InChIKey: IZIBNQBAAHDUEI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.43, ALogP 6.34, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccc(Cl)c(Cl)c3)CCC2)c1
InChIKey: SNOXKVUZPPGORG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.34, ALogP 7.37, HBA 2, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): O=C(O)c1cccc(C2=C(c3ccccc3OCc3ccc(Cl)cc3F)CCC2)c1
InChIKey: BHDXKCMVCKNNED-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.88, ALogP 6.85, HBA 2, HBD 1, PSA 46.53, QED 0.47
Compound (SMILES): COc1ccc(COc2ccccc2C2=C(c3cccc(C(=O)O)c3)CCC2)cc1
InChIKey: MPONGAQKNVUJOK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.47, ALogP 6.07, HBA 3, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccccc3)CCC2)c1
InChIKey: JIEPXQMIQYZMCG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 449.34, ALogP 6.82, HBA 2, HBD 1, PSA 46.53, QED 0.45
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(Cl)cc3)CCC2)c1
InChIKey: AKXHNFPIITUIEN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 483.79, ALogP 7.47, HBA 2, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIKey: MORZRGQFHFKBML-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.33, ALogP 6.96, HBA 2, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(Cl)c(Cl)c3)CCC2)c1
InChIKey: PJCAPIPFRNWSRA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.23, ALogP 8.13, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIKey: CIDNAJYJXLHGAR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.32, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Br)ccc3OCc3ccc(Cl)cc3F)CCC2)c1
InChIKey: OMWOJIWKUWHUTM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 501.78, ALogP 7.61, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): COc1ccc(COc2ccc(Br)cc2C2=C(c3cccc(C(=O)O)c3)CCC2)cc1
InChIKey: SQHGRAOBQJLAPK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 479.37, ALogP 6.83, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): CSc1ccc(OCc2ccccc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: OPOVWULBUMXVEY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.54, ALogP 6.78, HBA 3, HBD 1, PSA 46.53, QED 0.43
Compound (SMILES): CSc1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: SNWMPSSHJNXFIT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 434.53, ALogP 6.92, HBA 3, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CSc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: WSRQSKIWKAAXKN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.52, ALogP 7.06, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2ccccc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: AVURIILTXHUFQX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.54, ALogP 5.46, HBA 4, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: QBRMWSFMRRCRHE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.53, ALogP 5.6, HBA 4, HBD 1, PSA 80.67, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: JFVQDLPHYADOEB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.52, ALogP 5.74, HBA 4, HBD 1, PSA 80.67, QED 0.46
Compound (SMILES): N#Cc1ccc(OCc2ccccc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: QWQRQXAKUFSORO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.46, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.56
Compound (SMILES): N#Cc1ccc(OCc2ccc(F)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: OTPPLRBVMOQHDD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.45, ALogP 6.07, HBA 3, HBD 1, PSA 70.32, QED 0.53
Compound (SMILES): N#Cc1ccc(OCc2ccc(F)cc2F)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: IMBHIUBZBSVFLA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.44, ALogP 6.21, HBA 3, HBD 1, PSA 70.32, QED 0.5
Compound (SMILES): N#Cc1ccc(OCc2ccc(Cl)cc2)c(C2=C(c3cccc(C(=O)O)c3)CCC2)c1
InChIKey: QCSNPWIZBFRONA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.9, ALogP 6.58, HBA 3, HBD 1, PSA 70.32, QED 0.48
Compound (SMILES): O=C(O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)ccn1
InChIKey: NRHSPKLTENMHSI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.43, ALogP 6.47, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): O=C(O)c1ccnc(C2=C(c3cc(Br)ccc3OCc3ccc(F)cc3)CCC2)c1
InChIKey: IOLOVQBSCAXCKD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.32, ALogP 6.36, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): O=C(O)c1cncc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIKey: HXDNFPGYTGXCFT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.43, ALogP 6.47, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Cc1ncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)cc1C(=O)O
InChIKey: YCVCGLKBUMZSCB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.9, ALogP 6.55, HBA 3, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): O=C(O)c1cc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)cnn1
InChIKey: PEALHTCDYVGFOP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.87, ALogP 5.5, HBA 4, HBD 1, PSA 72.31, QED 0.58
Compound (SMILES): O=C(O)c1cnnc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIKey: ARMFKAHRKRNYGT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.85, ALogP 5.78, HBA 4, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): O=C(O)c1cc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)ncn1
InChIKey: GJTRMQPDKIWAPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.87, ALogP 5.5, HBA 4, HBD 1, PSA 72.31, QED 0.58
Compound (SMILES): O=C(O)c1ccnc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)n1
InChIKey: HNQXXCLLKSAENB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 406.87, ALogP 5.5, HBA 4, HBD 1, PSA 72.31, QED 0.58
Compound (SMILES): O=C(O)c1cncc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: AGNDCABXSVNYAY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.85, ALogP 5.78, HBA 4, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)n1
InChIKey: PFODPHDNBFSMOX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.86, ALogP 6.39, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): C[N+]12CCC(CC1)CC2
InChIKey: MFQQHFRKVCFEBQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at nAChR alpha-7 expressed in Xenopus oocytes
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 126.22, ALogP 1.25, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccc(Cl)c2)C[C@@H]1CN.Cl
InChIKey: CEIFRCHESJYGAV-YLCXCWDSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(Cl)cc2)C[C@@H]1CN.Cl
InChIKey: BQVGMMZEMYVSEG-YLCXCWDSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(Cl)c(Cl)c2)C[C@@H]1CN.Cl
InChIKey: RNCIACMEJHVHTB-BTAXJDQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 315.24, ALogP 3.08, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(F)cc2)C[C@@H]1CN.Cl
InChIKey: LNJPACRITRAPDO-YLCXCWDSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 264.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc(OC)cc2)C[C@@H]1CN.Cl
InChIKey: QYRCGGFQBGDCLK-CACIRBSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 276.38, ALogP 1.78, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccc3ccccc23)C[C@@H]1CN.Cl
InChIKey: MRKKJHMQCSAOGH-AEFICSSHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccc3ccccc3c2)C[C@@H]1CN.Cl
InChIKey: GZGKZFGZACMZQZ-ZFNKBKEPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2cccs2)C[C@@H]1CN.Cl
InChIKey: FLLURJXYRWMZSP-HTMVYDOJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccsc2)C[C@@H]1CN.Cl
InChIKey: WUHUCBOHCBBBNJ-YLAFAASESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccc(Cl)c2)C[C@H]1CN.Cl
InChIKey: CEIFRCHESJYGAV-SBKWZQTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Cl)cc2)C[C@H]1CN.Cl
InChIKey: BQVGMMZEMYVSEG-SBKWZQTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.8, ALogP 2.42, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1CN.Cl
InChIKey: RNCIACMEJHVHTB-OTKFKWBMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 315.24, ALogP 3.08, HBA 2, HBD 1, PSA 46.33, QED 0.91
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(F)cc2)C[C@H]1CN.Cl
InChIKey: LNJPACRITRAPDO-SBKWZQTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 264.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CNc1c(Nc2cc(Cl)ccc2OCC(=O)N2CCN(Cc3ccc(Cl)s3)C[C@H]2C)c(=O)c1=O
InChIKey: GAUUVSZLVNCKGO-CYBMUJFWSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP1-alpha from human CCR1 expressed in THP1 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 523.44, ALogP 3.55, HBA 8, HBD 2, PSA 90.98, QED 0.44
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc(OC)cc2)C[C@H]1CN.Cl
InChIKey: QYRCGGFQBGDCLK-MELYUZJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 276.38, ALogP 1.78, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccc3ccccc23)C[C@H]1CN.Cl
InChIKey: MRKKJHMQCSAOGH-GIDGLZBFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3ccccc3c2)C[C@H]1CN.Cl
InChIKey: GZGKZFGZACMZQZ-JUOYHRLASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 296.41, ALogP 2.92, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN.Cl
InChIKey: WUHUCBOHCBBBNJ-STEACBGWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter in Wistar rat synaptosomes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 252.38, ALogP 1.83, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CN(C)[C@@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CN(C)[C@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: RSNYUBDIPFPZKJ-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 265.36, ALogP 3.54, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: OQPMHMPOPMZPGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 285.35, ALogP 3.57, HBA 3, HBD 1, PSA 62.17, QED 0.69
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: UBQCLKWUZCABQJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 258.34, ALogP 3.8, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(Br)cc23)CC1
InChIKey: ITHSRMGXDMLBTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 319.25, ALogP 4.43, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: GFNMZMSNUJYADM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 274.8, ALogP 4.32, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3Cl
InChIKey: NERZQZFCTPWAFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 by typical isothermal titration calorimetry
Measurement: Kd = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 288.74, ALogP 0.44, HBA 5, HBD 1, PSA 90.34, QED 0.61
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: OLBSGDZXLHSPOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 240.35, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(C3=CCC(N(C)C)CC3)c2c1
InChIKey: FRKAYKQOAZNGPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 270.38, ALogP 3.67, HBA 2, HBD 1, PSA 28.26, QED 0.92
Compound (SMILES): Cc1ccc2[nH]cc(C3=CCC(N(C)C)CC3)c2c1
InChIKey: QWIYTDYAAUWEKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 254.38, ALogP 3.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CSC1=S=Nn2c1nc1ccc(S(N)(=O)=O)cc12
InChIKey: RQMLRBLXFGMTFD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 by typical isothermal titration calorimetry
Measurement: Kd = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 300.39, ALogP 0.57, HBA 6, HBD 1, PSA 90.34, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3
InChIKey: ZJSHJARNKJZHSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 by typical isothermal titration calorimetry
Measurement: Kd = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 254.3, ALogP -0.12, HBA 5, HBD 1, PSA 90.34, QED 0.61
Compound (SMILES): CS(=O)(=O)C1=S=Nn2c1nc1ccc(S(N)(=O)=O)cc12
InChIKey: XOCWXPYJIBWYEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 by typical isothermal titration calorimetry
Measurement: Kd = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.39, ALogP -0.75, HBA 7, HBD 1, PSA 124.48, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3N1CCOCC1
InChIKey: VQBCEQWEZGYOBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 by typical isothermal titration calorimetry
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 339.4, ALogP -0.46, HBA 7, HBD 1, PSA 102.81, QED 0.71
Compound (SMILES): CN1CCN(C2=S=Nn3c2nc2ccc(S(N)(=O)=O)cc23)CC1
InChIKey: IWOFOLDABGRBFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 by typical isothermal titration calorimetry
Measurement: Kd = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 352.45, ALogP -0.55, HBA 7, HBD 1, PSA 96.82, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc2nc3n(c2c1)N=S=C3Sc1ccccc1
InChIKey: CPTNGVYFKFBEBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 by typical isothermal titration calorimetry
Measurement: Kd = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.46, ALogP 2, HBA 6, HBD 1, PSA 90.34, QED 0.71
Compound (SMILES): C=CCO
InChIKey: XXROGKLTLUQVRX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 58.08, ALogP 0.16, HBA 1, HBD 1, PSA 20.23, QED 0.43
Compound (SMILES): C=CCN=C=S
InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1
Measurement: EC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 99.16, ALogP 1.28, HBA 2, HBD 0, PSA 12.36, QED 0.29
Compound (SMILES): N#Cc1cnc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: KLNVGLIZGCKXCE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 272.31, ALogP 3.76, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): N#Cc1cnc(Nc2ccc(CN3CCCC3)cc2)nc1-c1ccccc1
InChIKey: NXZAMNSWBHNALK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.45, ALogP 4.35, HBA 5, HBD 1, PSA 64.84, QED 0.74
Compound (SMILES): COc1cc(Nc2ncc(C#N)c(-c3ccccc3)n2)ccc1CN1CCCC1
InChIKey: QJDIDSFWZZTQFP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 385.47, ALogP 4.36, HBA 6, HBD 1, PSA 74.07, QED 0.68
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCN3CCCC3)cc2)nc1-c1ccccc1
InChIKey: WQTAQMLQEQKKFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.47, ALogP 4.4, HBA 5, HBD 1, PSA 64.84, QED 0.7
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCC(=O)N3CCOCC3)cc2)nc1-c1ccccc1
InChIKey: VHVYVRJZMOJNQM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 413.48, ALogP 3.55, HBA 6, HBD 1, PSA 91.14, QED 0.66
Compound (SMILES): N#Cc1cnc(Nc2cccc(CN3CCOCC3)c2)nc1-c1ccccc1
InChIKey: NNPSKYDQRIDOCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.44, ALogP 3.59, HBA 6, HBD 1, PSA 74.07, QED 0.74
Compound (SMILES): N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccccc1
InChIKey: VUISELUIGVHPLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.36, ALogP 3.29, HBA 5, HBD 2, PSA 81.83, QED 0.75
Compound (SMILES): COc1cccc(Nc2ncc(C#N)c(-c3ccccc3)n2)c1
InChIKey: FXYATOMEDNDURT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 302.34, ALogP 3.77, HBA 5, HBD 1, PSA 70.83, QED 0.79
Compound (SMILES): Cc1cc2cc(Nc3ncc(C#N)c(-c4ccccc4)n3)ccc2[nH]1
InChIKey: VFUORJNEIXHWPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1
InChIKey: GODSYLLRTSASJH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 302.34, ALogP 3.77, HBA 5, HBD 1, PSA 70.83, QED 0.79
Compound (SMILES): Cc1ccc(Nc2ncc(C#N)c(-c3ccccc3)n2)cc1
InChIKey: OBWJJSHWDHTFAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.34, ALogP 4.07, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): N#Cc1cnc(Nc2ccc3ccccc3c2)nc1-c1ccccc1
InChIKey: XOZOUVPLBSWHOC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): N#Cc1cnc(Nc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIKey: OZEXHUQFNLDYHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.34, ALogP 3.64, HBA 5, HBD 2, PSA 90.28, QED 0.6
Compound (SMILES): N#Cc1cnc(Nc2ncccn2)nc1-c1ccccc1
InChIKey: VLPQPMXNOWJFSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.29, ALogP 2.55, HBA 6, HBD 1, PSA 87.38, QED 0.79
Compound (SMILES): N#Cc1cnc(Nc2ccccc2Cl)nc1-c1ccccc1
InChIKey: XOOLBBWGXADLTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.76, ALogP 4.41, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): N#Cc1cnc(Nc2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: OZUWGFPVONPDCP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.76, ALogP 4.41, HBA 4, HBD 1, PSA 61.6, QED 0.78