lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1csc(N)n1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1csc(N)n1)C(C)C
InChIKey: ABBRLYJQHPMTBN-AUOBUJMJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 763, ALogP 3.04, HBA 11, HBD 7, PSA 214.45, QED 0.07
Compound (SMILES): CNC(=O)c1ccc(F)c(CC/N=C(\S)Nc2ccc(Br)cn2)c1F
InChIKey: YHRQSPRSRROVMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.29, ALogP 3.42, HBA 3, HBD 3, PSA 66.38, QED 0.39
Compound (SMILES): Cc1cc(C)[n+](CC(=O)OCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CQUJZEQUHHZTCE-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.43, ALogP 1.29, HBA 4, HBD 1, PSA 90.34, QED 0.65
Compound (SMILES): CCCC(=N)NCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: LWFWQJKYEBHEMQ-SCOSXOCCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 203.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 643.92, ALogP 5.67, HBA 5, HBD 5, PSA 117.55, QED 0.1
Compound (SMILES): CCCC(=N)NCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: PLEKDXMCIUMEEJ-NRZBWZRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 237.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 629.89, ALogP 5.28, HBA 5, HBD 5, PSA 117.55, QED 0.11
Compound (SMILES): CCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: CDDDLQKCTZLWOO-VWLXIYMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 657.94, ALogP 6.06, HBA 5, HBD 5, PSA 117.55, QED 0.09
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CN(C(c2ccccc2)c2ccccc2)S(C)(=O)=O)CC1
InChIKey: AHBUCMUWRMBHAS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 517.66, ALogP 3.15, HBA 6, HBD 0, PSA 97.61, QED 0.46
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)OCc1ccccc1)C(C)C
InChIKey: WVRMJSMINGQOJL-ZSDKEGLESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 821.11, ALogP 6.09, HBA 9, HBD 4, PSA 155.53, QED 0.07
Compound (SMILES): CCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: RAQHSHLMSQNSCD-MHLPLALOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 715, ALogP 5.17, HBA 6, HBD 6, PSA 146.65, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N(Cc2ccccc2)CC1=O)OCc1ccccc1
InChIKey: KYIOYAKHUFJXLN-BBMPLOMVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.57, ALogP 3.01, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1ncccc1C(CO)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: KBEAGBIQEIUGAW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.56, ALogP 3.79, HBA 4, HBD 1, PSA 56.67, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(C)C
InChIKey: OGVQGJDMVNRSHG-NDKHYYEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 919.13, ALogP 5.32, HBA 8, HBD 8, PSA 197.32, QED 0.05
Compound (SMILES): CCCC(=N)NCCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: QWVJRKGNFJDYCV-NLZCNWLSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 729.02, ALogP 5.56, HBA 6, HBD 6, PSA 146.65, QED 0.06
Compound (SMILES): CO/N=C(/C)C(c1cccnc1C)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: DITSWVVVBVIBQL-SXBRIOAWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 470.62, ALogP 4.82, HBA 5, HBD 0, PSA 58.03, QED 0.35
Compound (SMILES): CCOC(=O)C(c1cccnc1C)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: MVMBBKRFSZGQCC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 471.6, ALogP 4.36, HBA 5, HBD 0, PSA 62.74, QED 0.46
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: BXCOOIWGIWUNQX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 467.57, ALogP 3.66, HBA 5, HBD 1, PSA 89.33, QED 0.57
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccncn4)CC3)c[nH]2)cc1
InChIKey: FLGOCJKEWNMJFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki > 4130 nM (pChEMBL 5.383999824523926)
Descriptors: MW 320.4, ALogP 2.19, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1
InChIKey: FHPIXVHJEIZKJW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.42, ALogP 3.1, HBA 5, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC/N=C(\NC#N)SC)C(C)C
InChIKey: YWAYOYLOKCMYQB-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 815.13, ALogP 5.56, HBA 10, HBD 4, PSA 174.61, QED 0.03
Compound (SMILES): c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: HRBKFQYSVXXYDE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at cloned NR1A/2A receptors expressed in Xenopus oocytes 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Br.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OLTKQQCJTXLOCX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.39, ALogP 3.31, HBA 3, HBD 2, PSA 93.14, QED 0.55
Compound (SMILES): CC(C)CC(NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCN
InChIKey: GUNHQPMCOVAHRW-FAYBPJRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 282.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 617.84, ALogP 2.99, HBA 6, HBD 5, PSA 136.79, QED 0.22
Compound (SMILES): COc1cc(CC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)Cc2cc(OC)c(OC)c(OC)c2)C(C)C)C(C)C)cc(OC)c1OC
InChIKey: JYKATNMHNWWSMO-XLDIQWMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 899.1, ALogP 5.01, HBA 11, HBD 5, PSA 192.01, QED 0.06
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)[C@H](C)NC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZSCVXEZGIIBLGT-CHQVSRGASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 453.59, ALogP 3.87, HBA 5, HBD 1, PSA 72.26, QED 0.59
Compound (SMILES): CCOC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIKey: NKMQPAKWPXVSET-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.53, ALogP 2.98, HBA 6, HBD 1, PSA 98.56, QED 0.72
Compound (SMILES): COC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIKey: PMKMCABYJLILBB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 421.5, ALogP 2.59, HBA 6, HBD 1, PSA 98.56, QED 0.77
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NNc2ccccc2)c1
InChIKey: JKDGRXBQBRHVDT-ZXVVBBHZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 543.62, ALogP 5.28, HBA 5, HBD 5, PSA 137.17, QED 0.09
Compound (SMILES): CNC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIKey: ZYGSBFXJMXFFSD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 377.49, ALogP 2.45, HBA 5, HBD 1, PSA 72.26, QED 0.84
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LLMLRHVEMYYZCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 438.57, ALogP 2.73, HBA 3, HBD 2, PSA 93.14, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2ccccc2)ccc1Cl
InChIKey: GJAYJBGLRYDTKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 354.86, ALogP 2.88, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Nc1cc(OCCNCc2ccccc2)ccc1Cl
InChIKey: MSJYXZAZPCPYHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 276.77, ALogP 3.09, HBA 3, HBD 2, PSA 47.28, QED 0.63
Compound (SMILES): CCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: OFVHDSOAQAUFLU-QGTZXBLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 700.97, ALogP 4.78, HBA 6, HBD 6, PSA 146.65, QED 0.08
Compound (SMILES): CC(C)CC(NC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)NCCCCCCN=C(N)N
InChIKey: JKPQHPCPKZZQGD-NRZBWZRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 138.9 nM (pChEMBL 6.860000133514404)
Descriptors: MW 644.9, ALogP 4.36, HBA 5, HBD 5, PSA 146.07, QED 0.11
Compound (SMILES): c1ccc(-c2c[nH]c(-c3cc4c([nH]c5ccccc54)c(C4CCCCC4)n3)n2)cc1
InChIKey: HECVWSQJVSARIX-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 392.51, ALogP 6.82, HBA 2, HBD 2, PSA 57.36, QED 0.35
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NNc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GDLKMAMWNGKRDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 467.62, ALogP 3.68, HBA 4, HBD 3, PSA 105.17, QED 0.35
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NNc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LBMKZFWUAJMQKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 411.51, ALogP 2.05, HBA 4, HBD 3, PSA 105.17, QED 0.43
Compound (SMILES): C/C(=C1\CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O)c1cccc(C(=N)N)c1
InChIKey: GTJWRWANTXNWBO-QNGOZBTKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.54, ALogP 3.02, HBA 5, HBD 3, PSA 147.41, QED 0.23
Compound (SMILES): C/C(=C1\CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O)c1cccc(C(=N)N)c1
InChIKey: ZGTXQBGGQAQPFQ-RGEXLXHISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.47, ALogP 4.01, HBA 3, HBD 2, PSA 87.25, QED 0.37
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC(=O)O)C(C)C
InChIKey: CSGXCXQJLMSQFF-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 731.97, ALogP 4.85, HBA 8, HBD 4, PSA 163.73, QED 0.12
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNc1n[nH]c(N)n1)C(C)C
InChIKey: YVALVXNTVVYYCT-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 784.06, ALogP 3.76, HBA 11, HBD 7, PSA 208.85, QED 0.06
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNc1noc(N)n1)C(C)C
InChIKey: JIELZZWWLWEUOK-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 785.04, ALogP 4.03, HBA 12, HBD 6, PSA 206.2, QED 0.07
Compound (SMILES): CC(C)n1nnnc1C(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])=C(c1ccc(F)cc1)c1ccc(F)cc1.[Na+]
InChIKey: KALUIRIYOPQBEP-JUGDMTMFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity was measured against rat liver HMG-CoA reductase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.5, ALogP 3.63, HBA 7, HBD 3, PSA 121.36, QED 0.38
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)N2CCCC2)c2ccccc2)CC1
InChIKey: WSBKZRZGWMMSPM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 460.58, ALogP 3.04, HBA 5, HBD 1, PSA 92.57, QED 0.72
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CNC(c2ccccc2)c2ccccc2)CC1
InChIKey: RJKFZZBPTCGMAY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.56, ALogP 3.48, HBA 5, HBD 1, PSA 72.26, QED 0.61
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3sc(CO)cc32)CC1
InChIKey: FPDIERBPQFAFSI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: In vitro binding affinity of compound against dopamine neuronal Dopamine receptor D1
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 328.44, ALogP 2.62, HBA 6, HBD 2, PSA 51.1, QED 0.84
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)([O-])CC1
InChIKey: LJVNYCDXBXGQIK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: In vitro binding affinity of compound against dopamine neuronal Dopamine receptor D1
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.44, ALogP 3.45, HBA 5, HBD 1, PSA 50.69, QED 0.6
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4cnccn4)CC3)c[nH]2)cc1
InChIKey: GRRGOFXERNJCAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki > 4130 nM (pChEMBL 5.383999824523926)
Descriptors: MW 320.4, ALogP 2.19, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccncc4)CC3)c[nH]2)cc1
InChIKey: KUSCFKVIWPJIJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 319.41, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): O=CC(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: QIHJVAFQIZXEHC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.37, ALogP 4.45, HBA 4, HBD 0, PSA 48.42, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ANRWUQYPFUCZJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.32, ALogP 1.95, HBA 3, HBD 2, PSA 93.14, QED 0.75
Compound (SMILES): OCC(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: RVEUDTXJLDUWSX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.38, ALogP 4.24, HBA 4, HBD 1, PSA 51.58, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)C(c1ccc2c(c1)OCO2)c1c2ccccc2nc2ccccc12
InChIKey: KTLCBCNCYPCXHN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonistic activity against endothelin A receptor in rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 413.47, ALogP 5.59, HBA 5, HBD 0, PSA 57.65, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: SACCZZLFGLLLQC-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.53, ALogP 2.69, HBA 4, HBD 1, PSA 90.34, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)CC1NC(=O)NC1=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CC1NC(=O)NC1=O)C(C)C
InChIKey: ZSWPVCMTPFBNIY-UGRNIYBLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 778.86, ALogP -1.36, HBA 10, HBD 10, PSA 273.26, QED 0.07
Compound (SMILES): Cc1nc(C)c(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2sc(C)nc2C)C(C)C)C(C)C)s1
InChIKey: USMALAQSGBRLQE-UWPASDSESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 777.03, ALogP 4.22, HBA 10, HBD 6, PSA 182.64, QED 0.09
Compound (SMILES): CC(C)=CCN1CCC2(C)c3c(ccc(O)c3Br)CC1C2C
InChIKey: DOUQADGXCVUBSK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine as radioligand
Measurement: Ki = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 364.33, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Br)cn1
InChIKey: FKDHVFZSRUETTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 336.26, ALogP 3.37, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: RNANFQPOYFCJCL-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 554.71, ALogP 4.77, HBA 7, HBD 1, PSA 112.46, QED 0.17
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JCGFMDYUWUGHIA-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 526.66, ALogP 3.65, HBA 7, HBD 1, PSA 112.46, QED 0.19
Compound (SMILES): Cc1cc(C)[n+](CC(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: OEOGQTJBOJMWOF-JRUHLWALSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 356.45, ALogP -0.53, HBA 6, HBD 1, PSA 111.29, QED 0.75
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XTOWVOYCGBUQBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 599.68, ALogP 3.84, HBA 5, HBD 3, PSA 153.3, QED 0.34
Compound (SMILES): Oc1ccc(OCCNCc2ccccc2)cc1
InChIKey: JADOYZZQMNOBML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Oc1ccccc1OCCNCc1ccccc1
InChIKey: VNAZBTWTBGIYND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole in rat striatal membranes
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): COc1ccc(-n2nc(C)c3c(=O)oc4ccccc4c32)cc1
InChIKey: PKYREBDGJZHJCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 3.45, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): C/C(=C1\CC(=O)N(c2ccc(C(=O)N3CCCC3)cc2)C1=O)c1cccc(C(=N)N)c1
InChIKey: YBUJQSNTDFNXDV-HKWRFOASSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.48, ALogP 2.94, HBA 4, HBD 2, PSA 107.56, QED 0.35
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PXSLMYHLBGCUIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.6, ALogP 0.84, HBA 8, HBD 3, PSA 165.09, QED 0.41
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: XEWGFOJEIKKSMQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.55, ALogP 3.43, HBA 5, HBD 1, PSA 80.46, QED 0.64
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1
InChIKey: PHXGHVYEHFIZEC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.55, ALogP 4.32, HBA 4, HBD 0, PSA 60.23, QED 0.59
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WUJXGKXRBICUAV-XVBNZNTOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 573.7, ALogP 1.63, HBA 8, HBD 2, PSA 157.46, QED 0.32
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HMNRJQACWFPADD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 489.6, ALogP 1.99, HBA 5, HBD 3, PSA 139.31, QED 0.44
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4cccnc4)CC3)c[nH]2)cc1
InChIKey: DDCGYKUGMMDSDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 319.41, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)NN(C)C)c1
InChIKey: GEPGQUSWXJTXLO-XQNSMLJCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 495.58, ALogP 3.73, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)OC
InChIKey: SBWRMVHLCTUOFV-TWYVYPARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 831.08, ALogP 1.66, HBA 9, HBD 8, PSA 265.87, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C)C(=O)OC
InChIKey: WOIBVWASKSGEPH-GXHJSZMMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 888.13, ALogP 0.77, HBA 10, HBD 9, PSA 294.97, QED 0.03
Compound (SMILES): S=C(NCc1ccccc1)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: CJRLEEFSYTXKPA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.49, ALogP 2.83, HBA 4, HBD 1, PSA 44.29, QED 0.72
Compound (SMILES): CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1sc1ccccc21
InChIKey: QAXGGGRUIVLNIN-HSZRJFAPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.66, ALogP 7.75, HBA 3, HBD 2, PSA 40.71, QED 0.29
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NNc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FTNUZRDDAOIITI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.56, ALogP 2.56, HBA 4, HBD 3, PSA 105.17, QED 0.37
Compound (SMILES): C#CCNC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIKey: FTNUHMUEBLWYBC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 401.51, ALogP 2.45, HBA 5, HBD 1, PSA 72.26, QED 0.72
Compound (SMILES): C=CCNC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIKey: LJZTWFJYXBOVNF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.53, ALogP 3.01, HBA 5, HBD 1, PSA 72.26, QED 0.69
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: LZIKUILLMMHFGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 571.62, ALogP 2.72, HBA 5, HBD 3, PSA 153.3, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JOUYEJJBEXLCIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 543.57, ALogP 2.21, HBA 5, HBD 3, PSA 153.3, QED 0.41
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: MDUXLJBLSCYABB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.61, ALogP 3.03, HBA 6, HBD 2, PSA 118.92, QED 0.41
Compound (SMILES): Cc1cc(C)[n+](CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XOOZNEGCUFXTCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.45, ALogP 0.86, HBA 3, HBD 2, PSA 93.14, QED 0.79
Compound (SMILES): Cc1ccc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2c1
InChIKey: BBTYGAHSFKLNKM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 439.52, ALogP 5.08, HBA 5, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIKey: QOGQGIPYOFUJRK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory concentration against platelet-derived growth factor receptor beta phosphorylation in CHO cells
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 504.39, ALogP 5.54, HBA 5, HBD 1, PSA 70.59, QED 0.4
Compound (SMILES): O=C(O)[C@@H](c1ccccc1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: HIMJKDLIRVULLJ-OJDZSJEKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.69, ALogP 5.38, HBA 4, HBD 2, PSA 64.01, QED 0.38
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: WUHUVZJYMLYIBB-OJDZSJEKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 518.74, ALogP 5.59, HBA 4, HBD 2, PSA 64.01, QED 0.43
Compound (SMILES): Cc1c2c(=O)oc3ccccc3c2nn1-c1ccccc1
InChIKey: VJSRCIFAUSKZHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 276.3, ALogP 3.44, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GDMYZFRVIZYUDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 559.68, ALogP 2.2, HBA 8, HBD 3, PSA 165.09, QED 0.28
Compound (SMILES): CC(c1cccc(C(=N)N)c1)C1CC(=O)N(c2ccc(-c3ccccc3S(N)(=O)=O)cc2)C1=O
InChIKey: DVANDAKAVGMKBS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.56, ALogP 2.97, HBA 5, HBD 3, PSA 147.41, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)CC1NC(=O)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CC1NC(=O)NC1=O)C(C)C
InChIKey: BJDZVNKANLDNNZ-JRTGPHIMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 762.87, ALogP -0.33, HBA 9, HBD 9, PSA 253.03, QED 0.08
Compound (SMILES): CCCC(=N)NCCCCCNC(=O)C(CC(C)C)NC(=O)CNC(=O)[C@]1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3CC1C2C
InChIKey: NQMAHXMEWUKPTA-MHLPLALOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69,593 from Opioid receptor kappa 1 in guinea pig cerebellar.
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 715, ALogP 5.17, HBA 6, HBD 6, PSA 146.65, QED 0.07
Compound (SMILES): Cc1cc(C)[n+](CC(=O)Nc2ccccc2S(N)(=O)=O)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FTPLYSHCUYNBIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 334.42, ALogP 1.19, HBA 3, HBD 2, PSA 93.14, QED 0.82
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZDEPJYLFONWDRT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 579.72, ALogP 3.85, HBA 5, HBD 3, PSA 139.31, QED 0.25
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XDOWPILISZBUDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 551.67, ALogP 3.34, HBA 5, HBD 3, PSA 139.31, QED 0.29
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2nc(C)n(C(C)C)c2n1
InChIKey: FOFJAWWNTDQWJM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.49, ALogP 3.51, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N1CCOCC1)C(C)C
InChIKey: MHLFAFYLTMNSLR-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 801.12, ALogP 5.49, HBA 9, HBD 3, PSA 138.9, QED 0.12
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2nc(N)n(C(C)C)c2n1
InChIKey: MKNYKEVPTYCNNR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 369.47, ALogP 2.78, HBA 8, HBD 4, PSA 113.91, QED 0.48
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)/C=C(/c2ccccc2)C(F)(F)F)CC1
InChIKey: PPFAKNGGYYLOBM-RGEXLXHISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced platelet aggregation in male rabbits
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.43, ALogP 3.74, HBA 4, HBD 0, PSA 60.23, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)CSc1ncccn1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CSc1ncccn1)C(C)C
InChIKey: DAQZUWIZCXAIJW-XGQIDOAOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 787.03, ALogP 3.64, HBA 11, HBD 5, PSA 188.19, QED 0.06
Compound (SMILES): Cc1nc(C)c(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2sc(C)nc2C)C(C)C)C(C)C)s1
InChIKey: DUNJSFVPBWFHAQ-LJADHVKFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 761.03, ALogP 5.25, HBA 9, HBD 5, PSA 162.41, QED 0.1
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccn4)CC3)c[nH]2)cc1
InChIKey: RGUPPVFDUJOBQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on human Dopamine receptor D2 expressed in CHO cells using radioligand [3H]-YM 09151
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.41, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CWXWTZMEXCOEBB-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 1, PSA 90.34, QED 0.36
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UQUIVNVAMPCBLJ-SJEOTZHBSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.52, ALogP 0.83, HBA 6, HBD 1, PSA 111.29, QED 0.63
Compound (SMILES): Cc1cc(C)[n+](CC(=O)NNc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UNQGHVWDQFLTCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 349.44, ALogP 0.69, HBA 4, HBD 3, PSA 105.17, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1ccccc1
InChIKey: AFTKDSGGPNEFNN-LQJZCPKCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 594.78, ALogP 6.19, HBA 5, HBD 2, PSA 84.5, QED 0.15
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)CC(c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)CC1
InChIKey: KQTJSYVENWVUJJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 543.72, ALogP 5.93, HBA 5, HBD 0, PSA 63.47, QED 0.25
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1cccc(C(=N)NO)c1
InChIKey: PYAIGCXCMBYOKF-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 502.95, ALogP 4.3, HBA 5, HBD 5, PSA 145.37, QED 0.15
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCNc1n[nH]c(N)n1)C(C)C
InChIKey: MIQDPWGPVOXRQZ-LTLCPEALSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 799.07, ALogP 4.58, HBA 11, HBD 6, PSA 206.05, QED 0.06
Compound (SMILES): CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UUXOKIPHNLXULO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 538.07, ALogP 2.35, HBA 5, HBD 3, PSA 153.3, QED 0.38
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)NO)c1
InChIKey: SKVJVOQGYQMJOR-FYJGNVAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration to coagulation factor X
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.5, ALogP 3.78, HBA 5, HBD 5, PSA 145.37, QED 0.16
Compound (SMILES): Cc1cc(C)[n+](CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: JNVCCBLCWBTGIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (CA1)
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 362.48, ALogP 0.91, HBA 3, HBD 2, PSA 93.14, QED 0.75
Compound (SMILES): Cc1ncccc1C(C#N)N1CCN(C(=O)[C@@H](C)NC(c2ccccc2)c2ccccc2)CC1
InChIKey: ZSCVXEZGIIBLGT-FPSALIRRSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.59, ALogP 3.87, HBA 5, HBD 1, PSA 72.26, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCN1C[C@@H](CO)NC(=O)[C@H]1C(C)C
InChIKey: FOBRKDPEFVVJQN-LEWJYISDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from Protein kinase C delta
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.61, ALogP 4.5, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCN1C[C@H](CO)NC(=O)[C@H]1C(C)C
InChIKey: FOBRKDPEFVVJQN-NHCUHLMSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from Protein kinase C delta
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.61, ALogP 4.5, HBA 3, HBD 2, PSA 52.57, QED 0.42
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2nc(S)n(C(C)C)c2n1
InChIKey: RSWIQNYVHNSBBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.53, ALogP 3.49, HBA 8, HBD 4, PSA 87.89, QED 0.44
Compound (SMILES): CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCNc1noc(N)n1)C(C)C
InChIKey: PYCXMQLSJUCSHT-XYPUQJIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 786.03, ALogP 4.46, HBA 12, HBD 5, PSA 203.4, QED 0.07
Compound (SMILES): Nc1cc(Cl)ccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: LSUMFFKZSHRRLY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.86, ALogP 4, HBA 5, HBD 3, PSA 106.34, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c1N
InChIKey: BDMPYCLZPLBFPD-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.44, ALogP 3.65, HBA 5, HBD 3, PSA 106.34, QED 0.56