lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCC1CCCN(CC2CCN(CCC(/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: BCZOCLLNEUBFJV-CMXZEOLJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 736.62, ALogP 9.25, HBA 5, HBD 0, PSA 54.37, QED 0.08
Compound (SMILES): O=C(NCc1cc(Br)cc2nc(O)c(O)nc12)c1ccsc1
InChIKey: LNMWESMZEHGRPV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.22, ALogP 2.8, HBA 6, HBD 3, PSA 95.34, QED 0.65
Compound (SMILES): Cc1cccc(CNC(=O)OCc2ccccc2)c1-c1c(C)cccc1C(=O)NCCC(C)C
InChIKey: NXHASLZZJWBYOB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.6, ALogP 6.17, HBA 3, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): NCC(=O)N1CCN(CCCc2ccccc2)CC1
InChIKey: TVIBXBMIJHCVIK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was tested against sigma-1 receptor in guinea brain membranes.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 261.37, ALogP 0.72, HBA 3, HBD 1, PSA 49.57, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)N[C@@H]2CCCc3c(OC)cccc32)CC1
InChIKey: HGOXUQUWFDSTAA-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 423.56, ALogP 3.41, HBA 5, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): O=Cc1c[nH]c2ccccc12
InChIKey: OLNJUISKUQQNIM-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 145.16, ALogP 1.98, HBA 1, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)NCc1cccc2nc(O)c(O)nc12
InChIKey: JSCUVIBKWPSMFR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 309.32, ALogP 1.9, HBA 5, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): OCCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: GUMKVHJWYPTYLU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of guinea pig brain
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 337.46, ALogP 3.5, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccc3)CC1)=CCC2
InChIKey: GFPSKAXAVWQUOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.52, ALogP 4.63, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ncccc1Br
InChIKey: KBHZHOONHFJSKI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.26, ALogP 3.37, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COc1cccc2c1CCCC2CCN1CCN(c2ccccc2)CC1
InChIKey: JAVQDOJQALZLNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 350.51, ALogP 4.33, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): S=C(NCCc1ccccc1)Nc1nncs1
InChIKey: CKSSUWZTRWMHOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 264.38, ALogP 2.07, HBA 4, HBD 2, PSA 49.84, QED 0.83
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(CC3CC3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WFZIEDGDQLUGRH-YTRKXGHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 750.65, ALogP 9.47, HBA 5, HBD 0, PSA 54.37, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)NCc2cc(Br)cc3nc(O)c(O)nc23)s1
InChIKey: IROBWCWNDSYXEA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.25, ALogP 3.1, HBA 6, HBD 3, PSA 95.34, QED 0.63
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: IIDUBAKXXSWORH-OXJNMPFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.5, ALogP 2.35, HBA 6, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(Cc2ccccc2)C1=O
InChIKey: BKKOXVTYHDUWOC-XDAJTCOGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 561.73, ALogP 4.53, HBA 5, HBD 3, PSA 120.76, QED 0.22
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(CCc2ccccc2)C1=O
InChIKey: KABRLYZKYJKVHC-TWRBBEJXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 575.75, ALogP 4.58, HBA 5, HBD 3, PSA 120.76, QED 0.2
Compound (SMILES): C[C@H](OC(=O)NCc1ccccc1-c1cccnc1C(=O)NCC1CC1)c1ccccc1
InChIKey: XDJDZSJJFQIPAM-SFHVURJKSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.52, ALogP 4.88, HBA 4, HBD 2, PSA 80.32, QED 0.54
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)OP(=O)(O)CCCc1ccccc1
InChIKey: MPIMSIROJYQCNO-DTBHQADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 552.69, ALogP 4.97, HBA 5, HBD 4, PSA 124.96, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCN[C@H]2CCCc3c(OC)cccc32)CC1
InChIKey: JQDKIHJGQVYOCG-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 409.57, ALogP 3.88, HBA 5, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): OC1(c2ccccc2)c2cc(F)ccc2C2=NCCN21
InChIKey: RVROVJJHPUKGLK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat brain
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 268.29, ALogP 2.09, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): Cn1ccc2c3c(ccc21)CCN3C(=O)Nc1cccnc1
InChIKey: FZRNKUBWKVQJBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): Cn1ccc2cc3c(cc21)N(C(=O)Nc1cccnc1)CC3
InChIKey: OLZSKTROXKGNIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from rat 5-HT2C receptor expressed in HEK293
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 292.34, ALogP 3.17, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccccc12
InChIKey: ISZWRZGKEWQACU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant ARTD1 by fluorescence assay
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): COc1cccc(CC(=O)NCc2cc(Br)cc3nc(O)c(O)nc23)c1
InChIKey: OPCFSDCUKYIAHK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.25, ALogP 2.67, HBA 6, HBD 3, PSA 104.57, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: FARFQMKPVGSPNX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.67, ALogP 3.32, HBA 5, HBD 3, PSA 95.34, QED 0.6
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CNC(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: CZKGDOSGTYYTHQ-HOGWAELTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 718.57, ALogP 8.87, HBA 5, HBD 1, PSA 63.16, QED 0.11
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(C(N)=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HONGMXSIPVBQJH-HWLOXFRGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 628.44, ALogP 6.92, HBA 5, HBD 1, PSA 77.15, QED 0.17
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(C(=O)N2CCCC2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: HTZLLODPNQCCEG-JFXHSDHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 682.53, ALogP 8.06, HBA 5, HBD 0, PSA 54.37, QED 0.14
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cc[nH]n1
InChIKey: FALZBFJJLJKVDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.34, ALogP 1.94, HBA 2, HBD 3, PSA 52.74, QED 0.72
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: SESDSMKBCYCQSU-WMLDXEAASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.5, ALogP 1.21, HBA 6, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): CS(=O)(=O)N[C@H]1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1
InChIKey: DZVJLUYVLJYLGY-BLLLJJGKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 456.5, ALogP 0.06, HBA 8, HBD 3, PSA 155, QED 0.39
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)NC[C@H]1OC[C@H](N)CO1)N1CCN(CCc2cccc3ccccc23)C1=O
InChIKey: BGGYSYKHHPNRSU-MBDJJRNASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 555.68, ALogP 3.59, HBA 5, HBD 3, PSA 112.92, QED 0.29
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)NC[C@H]1OC[C@H](N)CO1)N1CCN(CCCn2c(O)nc3ccccc32)C1=O
InChIKey: QLLJKEHODHFKSV-LQBPYSJUSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 575.67, ALogP 2.34, HBA 8, HBD 4, PSA 150.97, QED 0.23
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)NC[C@H]1OC[C@H](N)CO1)N1CCN(CCC(c2ccccc2)c2ccccc2)C1=O
InChIKey: BAJAXQSUSAXSBK-BMQXEJLFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 595.74, ALogP 4.42, HBA 5, HBD 3, PSA 112.92, QED 0.24
Compound (SMILES): c1ccc(C2CCN(Cc3ccn(-c4ccccc4)c3)CC2)cc1
InChIKey: UTWBPURYALKZBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 316.45, ALogP 4.86, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCCc1ccccc1
InChIKey: RVYNNDMCHVSLAJ-LDAZMUTJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 608.8, ALogP 6.53, HBA 5, HBD 4, PSA 124.96, QED 0.09
Compound (SMILES): CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1
InChIKey: MIHZWSQPXITQHW-XHDJHXHHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 594.77, ALogP 6.14, HBA 5, HBD 4, PSA 124.96, QED 0.11
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccn(-c3ccccc3)c2)CC1
InChIKey: TVQJPTVBALUGFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.44, ALogP 4.98, HBA 3, HBD 1, PSA 28.4, QED 0.67
Compound (SMILES): CCC[C@@H](OP(=O)(CCCc1ccccc1)OCC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ZAFVVQFOQPAICY-SHYMYUJTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 553.72, ALogP 6.26, HBA 6, HBD 3, PSA 105.09, QED 0.19
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)N1CCN(C2CCCN(c3ccccc3)C2)C1=O
InChIKey: ZIGSKINRKYMVCJ-HVRVSJNDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 630.83, ALogP 5, HBA 6, HBD 3, PSA 124, QED 0.19
Compound (SMILES): CC(CCc1ccccc1)N1CCN([C@@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1=O
InChIKey: ZVXCIRLZARDKCY-LWUGRXNISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 603.81, ALogP 5.35, HBA 5, HBD 3, PSA 120.76, QED 0.17
Compound (SMILES): O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ITNSNSYBFZWVPE-OXJNMPFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 431.51, ALogP 2.21, HBA 6, HBD 2, PSA 99.18, QED 0.54
Compound (SMILES): O=C(Cc1cccc(Cl)c1)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: BRENODDWOKUMON-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.67, ALogP 3.32, HBA 5, HBD 3, PSA 95.34, QED 0.6
Compound (SMILES): CCCC[C@H](OP(=O)(O)CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(O)CC(C)C
InChIKey: IGATXWPIMVWZBU-KCCLQJLHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.69, ALogP 5.6, HBA 5, HBD 4, PSA 116.09, QED 0.19
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2ccn(-c3ccccc3)c2)C1
InChIKey: LYPHIBLOFUSFAM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.43, ALogP 4.77, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): c1ccc(-n2ccc(CN3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: GPHWCCPBYXWRBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: P52702
Assay: Displacement of [3H]-YM 09151 from african green monkey Dopamine receptor D2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): O=C1NCCc2c(-c3ccccc3)[nH]c3cccc1c23
InChIKey: CMVVSYUUFABRBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 262.31, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Fc1ccc(-c2[nH]c3cccc4c3c2CCNC4)cc1
InChIKey: ATLLOSJYMSQHDH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.32, ALogP 3.62, HBA 1, HBD 2, PSA 27.82, QED 0.69
Compound (SMILES): O=C1NCCc2c[nH]c3cccc1c23
InChIKey: AGPZUEDYVLUKMF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 186.21, ALogP 1.45, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NCC2
InChIKey: WBUDVYBBJRDSFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 276.34, ALogP 3.13, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C(NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12)c1cc(O)c(O)c(O)c1
InChIKey: CYXFXSMODMUFAA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.29, ALogP 1, HBA 10, HBD 6, PSA 199.17, QED 0.21
Compound (SMILES): CC(CCN1CCN([C@@H](C(=O)N[C@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1=O)c1ccccc1
InChIKey: GFRYRGUIMFBXBH-LWUGRXNISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity was evaluated against human Somatostatin receptor type 2 (hSSTR-2)
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 603.81, ALogP 5.53, HBA 5, HBD 3, PSA 120.76, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N)C[C@@H]2C(=O)NO)cc1
InChIKey: UHNNTTJWQVSHSC-GZMMTYOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 315.35, ALogP -0.71, HBA 6, HBD 3, PSA 121.96, QED 0.5
Compound (SMILES): CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-NSHDSACASA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)C(C)CC2(C)C
InChIKey: UWSDSQVGPVPJRF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro binding affinity for Retinoid X receptor RXR alpha
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 327.42, ALogP 4.94, HBA 3, HBD 1, PSA 63.33, QED 0.85
Compound (SMILES): Cc1cc2c(cc1-c1cc(C(=O)O)no1)C(C)(C)CCC2(C)C
InChIKey: SOHWQOITYAGDRG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro binding affinity for Retinoid X receptor RXR alpha
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 313.4, ALogP 4.7, HBA 3, HBD 1, PSA 63.33, QED 0.87
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1
InChIKey: DIJZGPDWOUDFDS-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: In vitro inhibitory activity of the compound against rat microsomal 2,3-Oxidosqualene cyclase-Lanosterol synthase (OSC)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 540.43, ALogP 2.44, HBA 5, HBD 0, PSA 73.82, QED 0.56
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCC(CO)C2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: IEBPGZDVZLOWFP-FEMONOMJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards NK1 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 712.6, ALogP 8.14, HBA 6, HBD 1, PSA 57.53, QED 0.13
Compound (SMILES): O=C1NCCc2c(-c3cccs3)[nH]c3cccc1c23
InChIKey: KQNQAZATUCCCPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 268.34, ALogP 3.18, HBA 2, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): O=C1NCCc2c(-c3cccc(C(F)(F)F)c3)[nH]c3cccc1c23
InChIKey: GRYSSYXARCOJGD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 330.31, ALogP 4.14, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)c1c(C2=NCCS2)[nH]c2ccc(Cl)cc12
InChIKey: STOLNPJKXCPOCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 376.89, ALogP 4.15, HBA 4, HBD 1, PSA 62.29, QED 0.75
Compound (SMILES): CCc1nc(-c2[nH]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)[nH]c1CC
InChIKey: QKQCTLAGNTVGPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 RT with poly.rC-oligo.dG template primer
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.93, ALogP 5.17, HBA 3, HBD 2, PSA 78.61, QED 0.47
Compound (SMILES): O=C(NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12)c1ccccc1O
InChIKey: VPXGMWADLVSTFS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.29, ALogP 1.58, HBA 8, HBD 4, PSA 158.71, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GZWUQPQBOGLSIM-BQLCFHTJSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for Human Melanocortin 3 receptor expressed in L-cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 1570.8
Compound (SMILES): CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)OP(=O)(O)CCCc1ccccc1)C(C)C
InChIKey: SHPKRKFYFPWCTG-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 582.76, ALogP 5.85, HBA 5, HBD 4, PSA 124.96, QED 0.11
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(CCCc1ccccc1)OCC
InChIKey: SVELIFIDZRDCNX-WVPWFCJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human renin.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 622.83, ALogP 7.18, HBA 6, HBD 3, PSA 113.96, QED 0.09
Compound (SMILES): Cc1cc(COc2ccc([C@]3(C)CCN([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Affinity for Tumor necrosis factor alpha converting enzyme (TACE)
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 433.51, ALogP 3.51, HBA 5, HBD 2, PSA 91.76, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(C2CCC(N3C(=O)[C@H]4CCCC[C@H]4C3=O)CC2)CC1
InChIKey: XCFCKCLGAXZMCO-ZAYGCWILSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 425.57, ALogP 3.3, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(OCc4ccccc4)ccc3C2C(=O)NO)cc1
InChIKey: RILFWDKQYPJIOQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 452.53, ALogP 3.37, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](CCc3ccccc3)[C@H]2CCc2ccccc2)c1
InChIKey: KOBYWWPDHHKFEI-ROJLCIKYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.73, ALogP 5.53, HBA 5, HBD 5, PSA 138.27, QED 0.06
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H](CCc2ccccc2)[C@@H](CCc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: TZKITFIQVPGGNL-KKLWWLSJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 534.7, ALogP 6.11, HBA 3, HBD 2, PSA 64.01, QED 0.23
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)OC)c3)[C@H](CCc3ccccc3)[C@H]2CCc2ccccc2)c1
InChIKey: RKCPHKXDMOTGJZ-KKLWWLSJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 590.72, ALogP 6.7, HBA 5, HBD 0, PSA 76.15, QED 0.17
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H]([C@@H](O)Cc2ccccc2)[C@@H](CCc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: RQJXWDUFROCTBK-WKNISULPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 550.7, ALogP 5.08, HBA 4, HBD 3, PSA 84.24, QED 0.23
Compound (SMILES): O=C1N(Cc2cccc(CO)c2)[C@H](Cc2ccccc2)[C@@H](Cc2ccccc2)N1Cc1cccc(CO)c1
InChIKey: LEMIXNADEXTXGI-ROJLCIKYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibitory activity against HIV-protease
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 506.65, ALogP 5.33, HBA 3, HBD 2, PSA 64.01, QED 0.31
Compound (SMILES): CCOC(=O)C(Oc1ccc2c(c1)CN(C(=N)N)CC2)c1ccc(O[C@H]2CCN(C3=CC(=O)CC(C)(C)C3)C2)cc1
InChIKey: YIBBIHFIGIUYMS-XLTVJXRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: The inhibition constant against human Coagulation factor X
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 560.7, ALogP 4.35, HBA 7, HBD 2, PSA 118.18, QED 0.28
Compound (SMILES): FC(F)(F)c1ccc2c(NCCN3CCCCC3)ccnc2c1
InChIKey: FKKXOTPFSJAMSQ-UHFFFAOYSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of beta-hematin formation
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 323.36, ALogP 4.15, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): COC(=O)N1CC[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: ZSJIVPYJQSYHBN-AWEZNQCLSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 319.4, ALogP 3.57, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): NCCCC1(CCCN)CCc2cccc(O)c2C1
InChIKey: YMYPUTRJEDYPAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A human cloned receptors in HEK293 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 262.4, ALogP 2.35, HBA 3, HBD 3, PSA 72.27, QED 0.74
Compound (SMILES): Cn1cccc1C(=O)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: VLQYYHZLTPAQRH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.2, ALogP 2.07, HBA 6, HBD 3, PSA 100.27, QED 0.65
Compound (SMILES): O=C1N(Cc2ccc3ccccc3c2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H]([C@@H](F)Cc2ccccc2)N1Cc1ccc2ccccc2c1
InChIKey: XIKLAXVAYRGSBC-JPYDVTDNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 610.75, ALogP 9.33, HBA 1, HBD 0, PSA 23.55, QED 0.15
Compound (SMILES): O=C1N(Cc2cccc(O)c2)[C@H]([C@@H](F)Cc2ccccc2)[C@@H]([C@@H](F)Cc2ccccc2)N1Cc1cccc(O)c1
InChIKey: NVBSAXMZHTXMAM-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 542.63, ALogP 6.43, HBA 3, HBD 2, PSA 64.01, QED 0.24
Compound (SMILES): COC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)OC)c3)[C@H](CCc3ccccc3)[C@H]2[C@@H](O)Cc2ccccc2)c1
InChIKey: XPLMELKYGGOENF-WKNISULPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 606.72, ALogP 5.67, HBA 6, HBD 1, PSA 96.38, QED 0.21
Compound (SMILES): C=CCOc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1
InChIKey: MJJPSHCMTYJCDM-PXAZEXFGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 318.37, ALogP 1.64, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1CNS(=O)(=O)c1cccc2ccccc12
InChIKey: COTBMKKUECQBKR-PMERELPUSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 563.68, ALogP 4.81, HBA 4, HBD 3, PSA 118.36, QED 0.23
Compound (SMILES): CC(C)CCNC(=O)c1ccccc1-c1ccccc1CNC(=O)OC(C)(C)C
InChIKey: HGUQKHLEQWUNSX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 396.53, ALogP 5.15, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): O=C(NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12)Nc1ccccc1
InChIKey: ACIHMASYYVJDBP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.31, ALogP 2.27, HBA 7, HBD 4, PSA 150.51, QED 0.41
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)NCc1cc(Br)cc2nc(O)c(O)nc12
InChIKey: XPBYXTLVRGLKHD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro binding assay for the displacement of [3H]MDL-105519 from the glycine-site of NMDA receptors
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.23, ALogP 2.39, HBA 7, HBD 3, PSA 113.8, QED 0.58
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: NGILBKZKRQUURV-SWLSCSKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.48, ALogP 0.01, HBA 7, HBD 2, PSA 136.56, QED 0.35
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QXMQRADDQYZCBO-SMDDNHRTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 426.45, ALogP -0.38, HBA 7, HBD 2, PSA 136.56, QED 0.36
Compound (SMILES): COc1ccc(SC)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: ZNDUAKAGHPMVGL-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to Tachykinin receptor 1 stably expressed in chinese hamster ovary (CHO) cells
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 342.51, ALogP 4, HBA 4, HBD 2, PSA 33.29, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(CN(C)CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: USDXNKHVSWSQKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 499.66, ALogP 4.48, HBA 6, HBD 2, PSA 82.08, QED 0.34
Compound (SMILES): O=C1NCCc2c(-c3ccc(F)cc3)[nH]c3cccc1c23
InChIKey: PHPVNJMMMSCQBC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 280.3, ALogP 3.26, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
InChIKey: GNXATSRRFRLQQA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 318.42, ALogP 4.42, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccccc2)C1=O
InChIKey: GDUSADXUOJTTQS-YGRLFVJLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibitory activity against porcine Tumor necrosis factor alpha converting enzyme.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 262.31, ALogP 1.07, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): COc1ccc(-c2[nH]c3cccc4c3c2CCNC4=O)cc1
InChIKey: ALIYTAWXHHSPGS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory activity towards human poly(ADP-ribose) polymerase 1 (PARP-1).
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 292.34, ALogP 3.13, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): O=C(NCc1ccccc1-c1ccccc1C(=O)NCc1ccc(F)cc1F)OCc1ccccc1
InChIKey: QVORWRQIAHBWOE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 486.52, ALogP 5.99, HBA 3, HBD 2, PSA 67.43, QED 0.32
Compound (SMILES): O=C1[C@H]2CCCC[C@H]2C(=O)N1C1CCC(N2CCc3ccccc3C2)CC1
InChIKey: HZCOOBOBMWKCRF-ZAYGCWILSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.51, ALogP 3.53, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1
InChIKey: TWPPWHMOPIWZMY-XJKSGUPXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease -1 (collagenase-1)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 454.51, ALogP 0.4, HBA 7, HBD 2, PSA 136.56, QED 0.25
Compound (SMILES): CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChIKey: DTOUUUZOYKYHEP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4844.5 nM (pChEMBL 5.320000171661377)
Descriptors: MW 339.61, ALogP 4.71, HBA 3, HBD 1, PSA 32.5, QED 0.56
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCCC(=O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: WJKBTCSWQYZOOK-NNZQMTATSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Histone deacetylase 4 in mammalian cells.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 436.51, ALogP -0.6, HBA 6, HBD 3, PSA 137.21, QED 0.36
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc[nH]3)nc21
InChIKey: IPVNHELRRJRWDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.37, ALogP 3.22, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccoc3)nc21
InChIKey: GOSIJUGDTWLDOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.35, ALogP 3.48, HBA 5, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Sc4ccccc43)cnc2n1
InChIKey: VMOVOUMHZIMENS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.44, ALogP 3.39, HBA 8, HBD 2, PSA 106.84, QED 0.55
Compound (SMILES): COC(=O)c1cc(C(=CCCCCBr)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: FPBJRIZFQUZVOH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 560.27, ALogP 6.58, HBA 6, HBD 0, PSA 71.06, QED 0.19
Compound (SMILES): O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: KTMTUGYSHWKLNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.28, ALogP 1.76, HBA 4, HBD 1, PSA 88.51, QED 0.74
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2Cl)cc1/C=C/C(=O)NO
InChIKey: HWRSJXRUXNYVBE-CDJQDVQCSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.77, ALogP 3.09, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FZQLEXXZAVVCCA-XCVCLJGOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of monophenolase activity of mushroom tyrosinase using as L-tyrosine substrate by spectrophotometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(SC)nc21
InChIKey: MEDCPPNEGZYFET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.39, ALogP 3.23, HBA 5, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CCCCC#CCSc1ccccc1OC(=O)CBr
InChIKey: LNBZOSZMSDXYFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.27, ALogP 4.27, HBA 3, HBD 0, PSA 26.3, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: UNMQGAIQHCQDRC-MUDDOMJDSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 310.35, ALogP 2.75, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cc1cccc(C(=O)/C=C/c2cc(/C=C/C(=O)NO)n(C)c2)c1
InChIKey: LQRIUDDJWJYCRU-CDJQDVQCSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.35, ALogP 2.75, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4CCc4ccccc43)cnc2n1
InChIKey: QQZVNNFURYIWAD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 369.43, ALogP 3.02, HBA 7, HBD 2, PSA 106.84, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(Cn3c4ccccc4c4ccccc43)cnc2n1
InChIKey: IEDDLXNDDDZXMU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.38, ALogP 2.74, HBA 7, HBD 2, PSA 108.53, QED 0.51
Compound (SMILES): Cc1ccccc1C(=O)/C=C/c1cc(/C=C/C(=O)NO)n(C)c1
InChIKey: VBGBGVZEESAVLN-FIFLTTCUSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 310.35, ALogP 2.75, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc1/C=C/C(=O)NO
InChIKey: LBKXMNFGWWRREO-UTHJXJOOSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 330.77, ALogP 3.09, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Cn1cc(/C=C/C(=O)c2cccc(Cl)c2)cc1/C=C/C(=O)NO
InChIKey: RQWPSCWSDXSYRX-KQQUZDAGSA-N
Target: Histone deacetylase HD1B (SINGLE PROTEIN), Zea mays
UniProt: Q9ZTP8
Assay: Inhibition of maize histone deacetylase 1B
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 330.77, ALogP 3.09, HBA 4, HBD 2, PSA 71.33, QED 0.38
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4Oc4ccccc43)cnc2n1
InChIKey: KPLPHRUKUJCKFM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against DHFR (Dihydrofolate reductase) from Toxoplasma gondii.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 357.38, ALogP 3.03, HBA 8, HBD 2, PSA 116.07, QED 0.56
Compound (SMILES): COc1ccc2c(n1)N(C1CC1)c1ncccc1C(=O)N2C
InChIKey: NWGYHPLUCAMQRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.33, ALogP 2.38, HBA 5, HBD 0, PSA 58.56, QED 0.85